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o-nitroaniline (CAS 100-01-6) — Safety Data Sheet

We already hold the harmonised entry for this substance.

  • CAS: 100-01-6
  • Annex VI index number: 612-012-00-9
  • 3 hazard classes: Acute Tox. 3 *, STOT RE 2 *, Aquatic Chronic 3
  • Hazard statements: H331, H311, H301, H373, H412

We have not issued a safety data sheet for it yet.

Get the full details for CAS 100-01-6

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Free, and generated automatically from the sources listed on this page. No person has reviewed it, and it describes the substance in general — not your material, your process or your intended market.

REACH 2020/878
v1 · 27.08.2026

Section 9 — physicochemical properties: 10 of 22 established.

We show what is established and name what is not. Classification and identity are complete on every card; section 9 is where public data is thin.

🧬 Visualiseur de molécule 3D
Chargement de la molécule...
Modèle 3D 4-Nitroaniline, CAS 100-01-6, formule brute C6H6N2O2, masse molaire 138.12 g/mol

Données transcrites à partir de registres réglementaires et de la littérature spécialisée, avec indication de la source et de l'édition. Elles ne remplacent pas la fiche de données de sécurité du fournisseur. Les champs sans source enregistrée sont signalés comme tels.

📊 Données physicochimiques — CAS 100-01-6
📊 Propriétés physicochimiques

Aperçu rapide

Formule : C6H6N2O2
MW : 138.12 g/mol
CAS : 100-01-6
Aspect : Pale yellow monoclinic crystals from water
Odeur : Faint ammonia; slightly pungent

Propriétés détaillées

Uzupełnienie tabeli „Właściwości fizykochemiczne (baza danych)” poniżej — powtórzone wartości pokazujemy tylko raz.

Propriété Valeur Unité Conditions Source
Point d'éclair 198.9 °C (NTP, 1992) CAMEO Chemicals ↗
Pression de vapeur 0.0015 mmHg at 20 °C ; 0.007 mmHg at 30 °C (NTP, 1992)[1] CAMEO Chemicals ↗
🔬 Propriétés avancées

Identifiants chimiques

SMILES: C1=CC(=CC=C1N)[N+](=O)[O-]
InChI: InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2
InChIKey: TYMLOMAKGOJONV-UHFFFAOYSA-N

Sources des données : CAMEO Chemicals

Dernière mise à jour : 2026-08-27

📚 Références scientifiques (Chicago Author-Date) (1 sources)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ dotyczy: Pression de vapeur
Aperçu chimique: 4-Nitroaniline
Formule bruteC6H6N2O2[1]
Masse moléculaire138.12 g/mol[1]
Point de fusion147.5 °C[1][2]
Point d'ébullition332.22 °C[1]
Densité1.4 g/cm³
LogP (lipophilie)1.4[1]
Nom IUPAC4-nitroaniline[1]
SMILESC1=CC(=CC=C1N)[N+](=O)[O-][1]
InChIKeyTYMLOMAKGOJONV-UHFFFAOYSA-N[1]

Synonymes: 4-NITROANILINE · p-Nitroaniline · 100-01-6 · 4-Nitrobenzenamine · p-Nitraniline

Sources des données : PubChem (NLM/NIH)
Dernière mise à jour : 2026-08-27

📚 Références scientifiques (Chicago Author-Date) (2 sources)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ dotyczy: Formule brute · Masse moléculaire · Point de fusion · Point d'ébullition · LogP (lipophilie) · Nom IUPAC · SMILES · InChIKey
  2. NIST. Chemistry WebBook, SRD 69. National Institute of Standards and Technology. ↗ dotyczy: Point de fusion
Statut réglementaire de la substance
Cette substance est soumise à des exigences réglementaires : gestion des déchets dangereux (BDO). Détails dans la section « Statut réglementaire (REACH/ECHA/CLP) » et sur la FDS. Information réglementaire — ne restreint pas l'achat dans la boutique.
🧮 Calculateur stœchiométrique
🧪 Données chimiques
Numéro CAS
100-01-6
Formule brute
C6H6N2O2
Masse molaire
138.12 g/mol
Nom IUPAC (EN)
4-nitroaniline
SMILES
C1=CC(=CC=C1N)[N+](=O)[O-]
InChIKey
TYMLOMAKGOJONV-UHFFFAOYSA-N
📚 Related literature (1 matched automatically)

Matched automatically from public bibliographic databases by text similarity. Not curated for this substance, and not part of the safety data sheet.

Filtrer :
Trier :
📡 Źródła danych

Dane prezentowane w tym widgecie pochodzą z następujących zweryfikowanych źródeł naukowych:

  • PubChem — National Center for Biotechnology Information (NCBI/NIH), USA
  • ChEMBL — European Bioinformatics Institute (EMBL-EBI), UK
  • NIST WebBook — National Institute of Standards and Technology, USA

Dane są buforowane lokalnie dla szybkości — widget działa także offline.

⚗️ Właściwości fizykochemiczne
Temp. topnienia
146.9
Gęstość
1.422

Źródło: PubChem, NIST WebBook. Ostatnia aktualizacja: 2026-08-27

🔍 Identifiants externes
1 sur 16 systèmes d'ID6%
Base de donnéesIdentifiantActions
CAS Registry Number100-01-6Ouvrir →

Sources : PubChem (NIH), Wikidata SPARQL, KEGG, ChEMBL (EBI), CompTox CTX (EPA).

📡 Spectroscopie — CAS 100-01-6
📊 Bases de données de spectres spectroscopiques — données inline 9 sources

Les spectres sont récupérés à la demande depuis 9 sources. Chaque spectre est enregistré dans notre base — la prochaine ouverture = zéro requête vers l'API externe. Téléchargez JCAMP-DX / CSV / PNG pour chaque spectre sans avoir à chercher.

IR IR (Infrared) — NIST WebBook
Public domain (US Federal)
▶ Cliquez pour charger le spectre
🔗 Source
— points
📚 NIST Chemistry WebBook, SRD 69
MS (NIST) Mass Spectrum (EI) — NIST WebBook
Public domain (US Federal)
▶ Cliquez pour charger le spectre
🔗 Source
— points
📚 NIST Standard Reference Database 1A
UV-Vis UV/Visible Absorption — NIST WebBook
Public domain (US Federal)
▶ Cliquez pour charger le spectre
🔗 Source
— points
📚 NIST Chemistry WebBook, SRD 69
¹H NMR NMR (¹H, ¹³C) — NMRShiftDB
CC-BY-SA 4.0
▶ Cliquez pour charger le spectre
🔗 Source
— points
📚 Steinbeck C et al. (2003) J. Chem. Inf. Comput. Sci. 43(1):10–16 DOI: 10.1021/ci025588g
MS (MoNA) MoNA — MassBank of North America
CC-BY 4.0
▶ Cliquez pour charger le spectre
🔗 Source
— points
📚 MassBank of North America (UC Davis) DOI: 10.1002/jms.1777
IR/NMR/MS (SDBS) SDBS — Spectral Database for Organic Compounds (Japan AIST)
Free for non-commercial

Source de référence — pas d'API publique. Ouvrir dans une base externe :

🔗 IR/NMR/MS (SDBS) →
📚 SDBSWeb: https://sdbs.db.aist.go.jp (AIST, Japan)
JP Monograph Japanese Pharmacopoeia — Monographs
Reference only

Source de référence — pas d'API publique. Ouvrir dans une base externe :

🔗 JP Monograph →
📚 Japanese Pharmacopoeia 18th Edition (2021)
WHO INN WHO — International Nonproprietary Names
WHO Model Lists (free)

Source de référence — pas d'API publique. Ouvrir dans une base externe :

🔗 WHO INN →
📚 WHO INN Programme
DOAJ DOAJ — Directory of Open Access Journals
OA journal index (mixed)

Source de référence — pas d'API publique. Ouvrir dans une base externe :

🔗 DOAJ →
📚 DOAJ — doaj.org

Les données sont récupérées une seule fois (analyseur JCAMP-DX) et enregistrées dans la base locale de l'extension. Aucun téléchargement en double, aucune requête NIST lors des ouvertures suivantes. Licences respectées (seuls un lien profond et notre propre visualisation sont publiés).

🔬 Spectres interactifs (live — NIST / MoNA / NMRShiftDB / SDBS) (2)

Données récupérées en direct depuis plusieurs sources (priority-chain). JCAMP-DX / CSV / PNG disponibles au téléchargement sous chaque spectre.

IR — infrarouge à transformée de Fourier

Chargement de IR — infrarouge à transformée de Fourier…

MS — spectrométrie de masse (EI 70eV)

Chargement de MS — spectrométrie de masse (EI 70eV)…

Propriétés structurelles

Chargement des données structurelles...

❓ Questions fréquentes (3)
Co to jest 100-01-6?
100-01-6 (CAS 100-01-6) to związek chemiczny. Dane chemiczne pochodzą z bazy PubChem (National Institutes of Health, USA).
Utile ?
Jaki jest numer CAS związku 100-01-6?
Numer CAS dla 100-01-6 to 100-01-6. CAS (Chemical Abstracts Service) to ustandaryzowany identyfikator substancji chemicznych używany w literaturze naukowej i handlu.
Utile ?
Jak przechowywać 100-01-6?
100-01-6 należy przechowywać zgodnie z wytycznymi karty charakterystyki substancji (SDS) — zazwyczaj w suchym, chłodnym i dobrze wentylowanym miejscu, z dala od źródeł ciepła i niezgodnych chemikaliów.
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Télécharger les fichiers de structure

Fichiers de structure moléculaire issus de la base PubChem (NIH). Compatibles avec les logiciels : Avogadro, PyMOL, Jmol, ChemDraw.

Source : PubChem, National Library of Medicine (NIH). CID: 7475

🔄 Convertisseur d'unités de concentration LIVE

Saisissez la concentration 4-Nitroaniline dans n'importe quelle unité — le reste sera calculé automatiquement.

MW : 138.12 g/mol · IUPAC Gold Book ↗

⚗️ Formules de conversion + citations (par formule)
ConversionFormulePrécisionSource
% (w/v) ↔ molarityc (mol/L) = (% × 10) / MW±0.5% rel. when density ≈ 1.0 g/mLIUPAC (2019)
millimolar ↔ molarc (mol/L) = mM × 10⁻³ExactCohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
molarity (mol/L)c = n/V = (m/MW)/V±0.1% (depends on MW precision)IUPAC (2019)
parts per million (mg/L) ↔ molarityc (mol/L) = ppm / (1000 × MW); equivalently ppm = mg/L for dilute aqueous±1% (density-independent for dilute solutions)IUPAC (2019)
mg/mL ↔ molarityc (mol/L) = (mg/mL × 1000) / MW / 1000 = mg/mL / MW × 1±0.2%Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
g/L ↔ molarityc (mol/L) = (g/L) / MW±0.1% (depends on MW precision)Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
mmol/L ↔ molarityc (mol/L) = mmol/L × 10⁻³ExactCohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
Celsius ↔ KelvinT(K) = t(°C) + 273.15±0.01 K (ITS-90 scale)BIPM (Bureau International des Poids et Mesures) (2019)
Celsius ↔ FahrenheitT(°F) = T(°C) × 9/5 + 32±0.1 °FThompson A, Taylor BN (2008)
density-corrected % ↔ molarityc (mol/L) = (%w/w × ρ × 10) / MW, ρ in g/mL±0.1% when ρ known to 3 decimalsCohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
📚 Bibliographie (8 sources faisant autorité)
  1. Thompson A, Taylor BN (2008). Guide for the Use of the International System of Units (SI). NIST Special Publication 811 · DOI: 10.6028/NIST.SP.811-2008
    → Primary SI standard for US scientific usage
  2. Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007). Quantities, Units and Symbols in Physical Chemistry — The IUPAC Green Book. RSC Publishing, 3rd ed. · DOI: 10.1039/9781847557889 · ISBN: 978-0-85404-433-7
    → Canonical IUPAC guide for chemistry quantities/units
  3. BIPM (Bureau International des Poids et Mesures) (2019). The International System of Units (SI), 9th edition. BIPM · ↗
    → International SI definitions (incl. redefined kilogram 2019)
  4. ISO/IEC (2022). Quantities and units — Part 1: General. International Organization for Standardization — ISO 80000-1:2022 · ↗
    → General rules for physical quantities and units
  5. ISO/IEC (2019). Quantities and units — Part 9: Physical chemistry and molecular physics. International Organization for Standardization — ISO 80000-9:2019 · ↗
    → Concentration / molality / amount-of-substance conventions
  6. Tiesinga E, Mohr PJ, Newell DB, Taylor BN (2021). CODATA recommended values of the fundamental physical constants: 2018. Rev. Mod. Phys. 93(2):025010 · DOI: 10.1103/RevModPhys.93.025010
    → Avogadro, gas constant, molar volume (2019 SI revision)
  7. IUPAC (2019). Compendium of Chemical Terminology — the IUPAC Gold Book (online). IUPAC · DOI: 10.1351/goldbook
    → Definitions of mass fraction, molality, normality, ppm, activity
  8. Mills IM, Cvitaš T, Homann K, Kallay N, Kuchitsu K (1988). Quantities, Units and Symbols in Physical Chemistry. Blackwell Scientific Publications, 1st ed. · ISBN: 0-632-01773-5
    → Historical predecessor of IUPAC Green Book
Structures moléculaires similaires

Chargement des structures similaires...

Explications scientifiques

Explications générées automatiquement à partir des propriétés moléculaires et de l'étiquetage GHS. Source : données PubChem + classification CLP/GHS.

Substancja toksyczna po polknieciu

LD50 doustne 5-50 mg/kg. Czasteczka wykazuje znaczace powinowactwo do bialek, enzymow lub receptorow w organizmie, prowadzac do zaburzenia procesow biologicznych.

Klasyfikacja GHS/CLP, kod H301
🧪 Assistant de préparation de solution WIZARD
① Sélectionnez la concentration
② Volume cible
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Calculs selon : IUPAC Gold Book ↗, Merck ↗

Chimie computationnelle

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🛡️ Sécurité — CAS 100-01-6
Avis sur les limitations des données. Les informations de sécurité figurant sur cette page sont fournies à titre indicatif et ne remplacent pas une fiche de données de sécurité (SDS) complète. Avant d'utiliser le produit, consultez la fiche de données de sécurité actuelle du fabricant ainsi que les directives GHS/CLP. La classification CLP s'applique à la substance pure en vrac, et non aux préparations commerciales.

Classification GHS/CLP — Règlement (CE) n° 1272/2008 + UN GHS Rev. 9 (2021).

⚠️ Danger
GHS06 — Toxique
GHS06 Toxique
GHS08 — Danger pour la santé
GHS08 Danger pour la santé

🚨 Mentions de danger (H)

  • H331 — Toxique par inhalation.
  • H311 — Toxique par contact cutané.
  • H301 — Toxique en cas d'ingestion.
  • H373 — Risque présumé d'effets graves pour les organes à la suite d'expositions répétées ou d'une exposition prolongée.
  • H412 — Nocif pour les organismes aquatiques, entraîne des effets néfastes à long terme.

🛡 Conseils de prudence (P)

  • P260 — Ne pas respirer les poussières/fumées/gaz/brouillards/vapeurs/aérosols.
  • P273 — Éviter le rejet dans l'environnement.
  • P203 — Se procurer, lire et suivre toutes les instructions de sécurité avant l’utilisation.

✓ Classification harmonisée conformément à l'annexe VI du règlement CLP (CE) 1272/2008 (classification officielle, contraignante). Numéro d'index : 612-012-00-9.

Référence (Chicago) : European Chemicals Agency. "o-nitroaniline, Index No. 612-012-00-9." In Table 3 of Annex VI to Regulation (EC) No 1272/2008 (CLP Regulation), 23rd Adaptation to Technical Progress (harmonised list as of 2026-07-07). Helsinki: European Chemicals Agency, 2026. https://echa.europa.eu/information-on-chemicals/annex-vi-to-clp.

Traductions : Règlement CLP (CE) 1272/2008, Annexe III et IV. Données : PubChem/NLM.

📚 Références scientifiques consolidées — Chicago auteur-date 10 sources

Références collectées dans tous les onglets du Safety Hub. CAS : 100-01-6 · PubChem ↗

  1. Parlament Europejski i Rada UE. 2008. "Rozporządzenie (WE) nr 1272/2008 w sprawie klasyfikacji, oznakowania i pakowania substancji (CLP)." Dz.Urz. UE L 353. [↗] GHS, Réglementations
  2. United Nations Economic Commission for Europe (UNECE). 2021. "Globally Harmonized System of Classification and Labelling of Chemicals (GHS), Ninth Revised Edition." United Nations, Geneva. [↗] GHS
  3. Goldfrank, Lewis R., Robert S. Hoffman, Mary Ann Howland, et al.. 2019. "Goldfrank's Toxicologic Emergencies, 11th ed.." McGraw-Hill Education, New York. ISBN 978-1-25-985961-8. Pierwsza pomoc, Toksykologia
  4. National Institute for Occupational Safety and Health (NIOSH). 2023. "NIOSH Pocket Guide to Chemical Hazards (DHHS Publ. 2005-149)." U.S. Department of Health and Human Services / CDC, Cincinnati, OH. [↗] Pierwsza pomoc, PPE, Toksykologia
  5. European Committee for Standardization (CEN). 2016. "EN 374-1:2016 — Protective gloves against dangerous chemicals and micro-organisms." CEN, Brussels. [↗] PPE
  6. UNECE. 2023. "European Agreement Concerning the International Carriage of Dangerous Goods by Road (ADR 2025)." United Nations, Geneva. [↗] Utylizacja, Regulacje
  7. National Fire Protection Association (NFPA). 2022. "NFPA 400 — Hazardous Materials Code." NFPA, Quincy, MA. [↗] Magazynowanie
  8. Urben, P.G. (ed.). 2017. "Bretherick's Handbook of Reactive Chemical Hazards, 8th ed.." Butterworth-Heinemann / Elsevier, Oxford. [↗] Magazynowanie
  9. Ministerstwo Klimatu i Środowiska RP. 2023. "Baza danych o produktach i opakowaniach oraz o gospodarce odpadami (BDO)." Ministerstwo Klimatu i Środowiska, Warszawa. [↗] Utylizacja
  10. International Agency for Research on Cancer (IARC / WHO). 2024. "IARC Monographs on the Identification of Carcinogenic Hazards to Humans — List of Classifications." WHO, Lyon. [↗] Toksykologia

Les onglets possédant leurs propres références (Emergency, PPE, Storage, Waste) contiennent des entrées bibliographiques supplémentaires au sein de leurs sections respectives.

📈 Statistiques analytiques (test t · RSD · Grubbs · Q-Dixon) ICH Q2

Collez une série de mesures répétées (CSV ou un nombre par ligne). Le calculateur calculera la moyenne, l'écart-type, l'IC à 95 %, et détectera les valeurs aberrantes (Grubbs + Dixon Q).

Séparateur : virgule, espace, tabulation, nouvelle ligne. Min. 3 mesures.
📐 Formules statistiques
  • x̄ = Σxᵢ / n — moyenne arithmétique
  • s² = Σ(xᵢ - x̄)² / (n-1) — variance de l'échantillon
  • s = √s² — écart-type
  • RSD% = (s / x̄) × 100% — écart-type relatif
  • CI₉₅ = x̄ ± t(0.05, n-1) × s / √n — Student's t
  • G = |xᵢ - x̄| / s — test de Grubbs
  • Q = |xsuspect - xnearest| / |xmax - xmin| — Dixon Q-test

Source : ICH Q2(R2) Validation of Analytical Procedures · ICH PDF ↗

🧪 Calculateur de recettes de tampons UNIQUE
Références : Valeurs de pKa issues de Goldberg NIST 81 · CRC Handbook 100th ed. · Stoll & Blanchard 1990 (DOI)

Choisissez un tampon dans la liste de 20 systèmes courants → saisissez le pH cible → vous obtiendrez une recette exacte avec les masses à peser.

Étape 1 : Choisissez un système tampon

📜 Historique des recettes (10 dernières)
Statut pharmacologique

Prekliniczny

Phase I
Phase II
Phase III
Approuvé

Préclinique — aucune donnée issue d'études sur l'homme.

ChEMBL CHEMBL14282 ↗

🚚 Classification pour le transport (ADR / IATA / IMDG) UN 1661
Numéro UN
UN 1661
UN number per the indicated source. Verify the transport class and packing group in ADR Table A / UN Model Regulations before shipment. Sugerowana z klasyfikacji GHS — WYMAGA WERYFIKACJI.
Source: Karta SDS sek.14 (kanon zmaterializowany)

🛣️ ADR Transport routier

Classe:
Groupe d'emballage:
Désignation d'expédition:

Sources : ADR 2025 ↗ · IATA DGR ↗ · IMDG Code ↗

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🧪 Solubilité et compatibilité avec les solvants
Molécule
4-Nitroaniline
Formule
C6H6N2O2
logP (XLogP3)
1.40
Masse (g/mol)
138.12
Polarité
Modérée

⚠️ Estimation GC (Hoftyzer-Van Krevelen). Aucune donnée HSP de la littérature pour ce CAS — précision ±2 MPa½. À vérifier expérimentalement.

Ra < R₀ = dobra mieszalność · Ra < 1,5×R₀ = graniczna · powyżej = słaba (R₀ — promień sfery Hansena tej molekuły) Dla tej molekuły R₀ = 8.

Solvant Compat. Ra Visuel GC-MS HPLC Applications Références
Water (H₂O)0.8 g/L (pomiar)—
✗ NieA (aqueous) (RP)
tamponculture cellulaireanalytiqueextraction (hydrophile)
Ethanol (EtOH)——brak podstawy✗ NieA/B modifier (RP/NP)
extractionspectroscopie (UV-Vis)synthèsemodificateur HPLC
Methanol (MeOH)——brak podstawy✗ NieA/B (RP) (RP)
HPLC (eluent)LC-MSKarl FischerUV-transparent do 205 nm
Acetone——brak podstawy✗ NieB modifier (NP)
GC headspacecristallisationdégraissagesynthèse
Acetonitrile (ACN)——brak podstawy✗ NieB (RP) (RP)
éluant HPLC (référence absolue)LC-MS (wolny cut-off UV 190 nm)analyse des peptides
DMSO——brak podstawy✗ NieN/A (N/A)
NMR (d6-DMSO)biologie cellulaire (cryoconservation)administration de médicamentssynthèse
THF——brak podstawy✗ NieB (NP) (NP)
GPC/SEC (analyse des polymères)synthèse de Grignardorganométalliques
DCM (CH₂Cl₂)——brak podstawy✓ TakB (NP) (NP)
extractionNP-HPLCGC-MScristallisation (anti-solvant)
Chloroform (CHCl₃)——brak podstawy✓ TakN/A (toxic) (N/A)
NMR (CDCl3)extraction des lipides (méthode de Folch)NP-TLC
Hexane——brak podstawy✓ TakA (NP) (NP)
NP-HPLCextraction des huiles (lipides)GC-MSTLC (NP)
Toluene——brak podstawy✓ TakB (NP) (NP)
NMR (d8-toluene)synthèseséchage azéotropique Dean-Stark
📚 Références scientifiques pour les solvants (Chicago Author-Date) — cliquez pour développer

11 solvants · 54 citations complètes (NIST/CRC/IARC/Hansen/Reichardt/Smallwood/Wypych/Armarego/Snyder/GESTIS) — ci-dessous.

Water (H₂O)
  1. NIST — NIST Chemistry WebBook — Water (CAS 7732-18-5)
  2. CRC — CRC Handbook of Chemistry and Physics, 104th ed., Sec. 8 (Properties of Water)
  3. IAPWS — IAPWS Release on Static Dielectric Constant of Water
  4. Reichardt 2011 — Solvents and Solvent Effects in Organic Chemistry
  5. GESTIS — GESTIS Substance Database — Water
Ethanol (EtOH)
  1. NIST — NIST Chemistry WebBook — Ethanol (CAS 64-17-5)
  2. CRC — CRC Handbook — Ethanol physical constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — Ethanol eluotropic
  4. Smallwood — Handbook of Organic Solvent Properties — Ethanol
  5. GESTIS — GESTIS Substance Database — Ethanol
Methanol (MeOH)
  1. NIST — NIST Chemistry WebBook — Methanol (CAS 67-56-1)
  2. CRC — CRC Handbook — Methanol physical constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — MeOH eluotropic, eo=0.95
  4. GESTIS — GESTIS Substance Database — Methanol
Acetone
  1. NIST — NIST Chemistry WebBook — Acetone (CAS 67-64-1)
  2. CRC — CRC Handbook — Acetone physical & thermodynamic constants
  3. Hansen 2007 — Hansen Solubility Parameters — Acetone (dD=15.5, dP=10.4, dH=7.0)
  4. Smallwood — Handbook of Organic Solvent Properties — Acetone
  5. GESTIS — GESTIS Substance Database — Acetone
Acetonitrile (ACN)
  1. NIST — NIST Chemistry WebBook — Acetonitrile (CAS 75-05-8)
  2. CRC — CRC Handbook — Acetonitrile constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — ACN gold-standard HPLC eluent
  4. Reichardt 2011 — Solvents and Solvent Effects — ACN dipolar aprotic
  5. GESTIS — GESTIS Substance Database — Acetonitrile
DMSO
  1. NIST — NIST Chemistry WebBook — DMSO (CAS 67-68-5)
  2. Wypych 2019 — Handbook of Solvents Vol. 1 — DMSO comprehensive properties
  3. Hansen 2007 — HSP — DMSO (dD=18.4, dP=16.4, dH=10.2)
  4. Reichardt 2011 — Solvents and Solvent Effects — DMSO E_T(30)=45.1, dipolar aprotic
  5. GESTIS — GESTIS Substance Database — DMSO
THF
  1. NIST — NIST Chemistry WebBook — THF (CAS 109-99-9)
  2. Armarego 2009 — Purification of Laboratory Chemicals — THF drying & peroxide test
  3. Hansen 2007 — Hansen Solubility Parameters — THF (dD=16.8, dP=5.7, dH=8.0)
  4. Smallwood — Handbook of Organic Solvent Properties — THF
  5. GESTIS — GESTIS Substance Database — Tetrahydrofuran
DCM (CH₂Cl₂)
  1. NIST — NIST Chemistry WebBook — Dichloromethane (CAS 75-09-2)
  2. IARC 71 — IARC Monograph 71 — DCM (Group 2A carcinogen)
  3. Hansen 2007 — Hansen Solubility Parameters — DCM (dD=18.2, dP=6.3, dH=6.1)
  4. Reichardt 2011 — Solvents and Solvent Effects — DCM polarity index
  5. GESTIS — GESTIS Substance Database — Dichloromethane
Chloroform (CHCl₃)
  1. NIST — NIST Chemistry WebBook — Chloroform (CAS 67-66-3)
  2. IARC 73 — IARC Monograph 73 — Chloroform (Group 2B carcinogen)
  3. Hansen 2007 — Hansen Solubility Parameters — CHCl3 (dD=17.8, dP=3.1, dH=5.7)
  4. Reichardt 2011 — Solvents and Solvent Effects — CHCl3 H-bond donor strength
  5. GESTIS — GESTIS Substance Database — Chloroform
n-Hexane
  1. NIST — NIST Chemistry WebBook — n-Hexane (CAS 110-54-3)
  2. ATSDR n-Hexane — ATSDR Toxicological Profile for n-Hexane — neuropatia obwodowa (n-Heksan NIE jest kancerogenem IARC)
  3. Hansen 2007 — Hansen Solubility Parameters — n-Hexane (dD=14.9, dP=0, dH=0)
  4. Snyder & Kirkland — Modern Liquid Chromatography — n-Hexane NP standard, eo=0.00
  5. GESTIS — GESTIS Substance Database — n-Hexane
Toluene
  1. NIST — NIST Chemistry WebBook — Toluene (CAS 108-88-3)
  2. IARC 71 — IARC Monograph 71 — Toluene
  3. Hansen 2007 — Hansen Solubility Parameters — Toluene (dD=18.0, dP=1.4, dH=2.0)
  4. Smallwood — Handbook of Organic Solvent Properties — Toluene
  5. GESTIS — GESTIS Substance Database — Toluene
Théorie de la solubilité (appliquée à la prédiction de la compatibilité) :
  1. Yalkowsky, Samuel H., and Shri C. Valvani. 1980. "Solubility and Partitioning I: Solubility of Nonelectrolytes in Water." Journal of Pharmaceutical Sciences 69 (8): 912–922. https://doi.org/10.1002/jps.2600690814 — General Solubility Equation (GSE): logS = 0.5 − logP − 0.01(MP−25).
  2. Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. CRC Press. https://doi.org/10.1201/9781420006834 — Triplet HSP (dD, dP, dH) + formule Ra.
  3. Stefanis, E., and C. Panayiotou. 2008. "Prediction of Hansen Solubility Parameters with a New Group-Contribution Method." Int J Thermophys 29: 568–585. https://doi.org/10.1007/s10765-008-0415-z
  4. Reichardt, Christian, and Thomas Welton. 2011. Solvents and Solvent Effects in Organic Chemistry. 4th ed. Wiley-VCH. https://doi.org/10.1002/9783527632220 — E_T(30) polarity scale, solwatochromia.
  5. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. Introduction to Modern Liquid Chromatography. 3rd ed. Wiley. https://doi.org/10.1002/9780470508183 — Eluotropic series, polarity index.
  6. Van Krevelen, D. W., and K. Te Nijenhuis. 2009. Properties of Polymers. 4th ed. Elsevier. https://doi.org/10.1016/B978-0-08-054819-7.X0001-5 — Hoftyzer–Van Krevelen group contribution dla dD/dP/dH z SMILES.
  7. Marcus, Yizhak. 1998. The Properties of Solvents. Wiley Series in Solution Chemistry, Vol. 4. ISBN 9780471983699 — Ensemble tabulaire complet de 250+ solvants (ε, μ, donicité, nombres accepteurs).
  8. PubChem Compound Database — CAS 100-01-6 lookup ↗ — logP (XLogP3), water solubility experimental + predicted.

Bibliographie complète dans l'accordéon RÉFÉRENCES (en bas de la page) — Chicago Manual of Style 17th ed., Author-Date.

⚗️ Vérifier la compatibilité de la réaction
3 0 0
Santé : 3/4
Inflammabilité : 0/4
Réactivité : 0/4
Selon NFPA 704 / calculé à partir des codes H

Vérifiez si 4-Nitroaniline est compatible avec un autre réactif

📦 Matrice de compatibilité de stockage
Kwasy Zasady Utleniacze Łatwopalne Toksyczne Gazy
Kwasy ✓ ✗ ✗ ✗ ⚠ ✗
Zasady ✗ ✓ ⚠ ⚠ ⚠ ⚠
Utleniacze ✗ ⚠ ✓ ✗ ⚠ ✗
Łatwopalne ✗ ⚠ ✗ ✓ ⚠ ✗
Toksyczne ⚠ ⚠ ⚠ ⚠ ✓ ⚠
Gazy ✗ ⚠ ✗ ✗ ⚠ ✓
✓ Stockage commun possible · ⚠ Prudence · ✗ NE PAS stocker ensemble · OSHA Chemical Segregation ↗

Données de compatibilité issues de : Bretherick's Handbook (7th ed.) ↗, GESTIS ↗, ECHA REACH ↗, NFPA 704 ↗

🧮 Calculateurs de laboratoire (8)
Dilution (C₁V₁=C₂V₂)
Molarité (M=n/V)
Tampon pH (Henderson-Hasselbalch)
Beer-Lambert (A=εcl)
Masse → Moles
Concentration % → M
ppm → mg/L
Température C↔F↔K

Formules vérifiées : IUPAC Gold Book ↗, DOI ↗

📊 Bases de spectres spectroscopiques
📋 Générateur de protocole de laboratoire

Protocole généré à partir de : GHS SDS, Aldrich Lab Guide ↗

🏷️ Générateur d'étiquette (QR)
O-Nitroaniline• 4-NITROANILINE / p-Nitroaniline• IUPAC: 4-nitroaniline• CAS: 100-01-6• Formule: C6H6N2O2• Masse: 138.12 g/molDANGERMENTIONS DE DANGER GHS :H331 H311 H301 H373 H412P203: Se procurer, lire et suivre toutes les instructions de sécurité avantl’utilisation.P260: Ne pas respirer les poussières/fumées/gaz/brouillards/vapeurs/aérosols.Nonsensia Ltd124-128 City Road, EC1V 2NX London[email protected]molgod.orgN° de lot: Masse nette:
Deskryptory Lipinskiego (struktura)
Chargement des prédictions ADMET…
🧪 Assistant de préparation de solution (Smart Prep)

Saisissez ce que vous souhaitez préparer — je générerai un SOP

Exemples ci-dessous — cliquez pour insérer :
Recettes prédéfinies :
📚 Aperçu de la littérature scientifique — CAS 100-01-6
⭐ Principales découvertes (littérature scientifique) 3 publications
🏆 CAS 100-01-6 — multi-criteria ranking (W12): 30% citations · 20% actualité · 20% thème · 15% historique · 15% open access.
  1. #1
    Kurt Z, Qu Y, Spain JC (2023) · Journal of hazardous materials
    Pourquoi c'est important : Récente (2023) · open access
    SCORE 6.15 Mécanisme Open Access DOI ↗ PubMed ↗
  2. #2
    Silambarasan S, Cornejo P, Vangnai AS (2022) · Environmental pollution (Barking, Essex : 1987)
    Pourquoi c'est important : Open access
    SCORE 5.85 Mécanisme Open Access DOI ↗ PubMed ↗
  3. #3
    (1993)
    Pourquoi c'est important : Sélectionné par un score multicritère (citations + actualité + thème + historique + OA).
    SCORE 2.33 Mécanisme Citations : 5 PubMed ↗
🔬 HPLC — méthodes et paramètres — CAS 100-01-6
📈 Gradient HPLC — optimiseur (LSS) MODÈLE

Gradient basé sur PubChem XLogP3 + LSS (Snyder et al. 2010, chap. 9).

  • Colonne: C18
  • Tampon: phosphate
  • Débit: 1 mL/min
  • logP: 1.4 (PubChem XLogP3)
  • Rampe: 16% → 95% B, 15 min
  • Temps d'analyse total: 28 min
t (min) %A %B flow (mL/min) Commentaire
0 84 16 1 début (équilibre)
2 84 16 1 fin du palier initial
17 5 95 1 fin de la rampe LSS
22 5 95 1 lavage de la colonne
23 84 16 1 retour à init
28 84 16 1 rééquilibrage
📚 Références scientifiques (Chicago Author-Date)
  1. Snyder, Lloyd R., John W. Dolan, and Joseph J. Kirkland. 2010. Introduction to Modern Liquid Chromatography. Wiley. — Chapter 9 — gradient elution, LSS theory (cited as Snyder et al. 2010 in tool description).
  2. Schoenmakers, Peter J. 1986. Optimization of Chromatographic Selectivity: A Guide to Method Development. Elsevier. — Numerical optimization of gradient programs.
  3. Snyder, L. R., and J. W. Dolan. 2007. High-Performance Gradient Elution: The Practical Application of the Linear-Solvent-Strength Model. Wiley. — Foundational LSS reference for the %B_init = 5 + 8·logP heuristic implemented here.
  4. Nikitas, Pavlos, and Adrian Pappa-Louisi. 2009. "Retention models for isocratic and gradient elution in reversed-phase liquid chromatography." Journal of Chromatography A 1216: 1737-1755. [DOI ↗] — Modern review of gradient retention models — basis for non-LSS extensions.
  5. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. [DOI ↗]
  6. Dong, Michael W. 2019. HPLC and UHPLC for Practicing Scientists. Wiley. https://doi.org/10.1002/9781119313793. — Modern UHPLC gradient programming, sub-2 µm scaling rules.
  7. Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." Journal of Separation Science 30: 1167-1182. [DOI ↗]
  8. Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial." Analytical Chemistry 89: 519-531. [DOI ↗] — Reference for orthogonal gradient design (2D-LC second dimension).
  9. Dolan, John W.. 2013. "When to Modify Method Conditions." LCGC North America 31: 192-199.
  10. Meyer, Veronika R. 2010. Practical High-Performance Liquid Chromatography. Wiley. — Chapter 7 — practical gradient design with isokratyczny scouting.

REST: /wp-json/molgod/v1/hplc/gradient/100-01-6

📐 Dimensions de la colonne — calculateur de van Deemter N=12,466

Formule : H = A + B/u + C·u (Van Deemter et al. 1956), N = L/H, ΔP ≈ η·L·u / (K_p·dp²) (Knox 1977). u_opt = √(B/C) (Giddings 1965).

Dimensions150 × 4.6 mm, 5 µm
Plateaux théoriques (N)12,466
N à u_opt12,500
HETP (actuelle)12.032 µm
Min. HETP12 µm
Vitesse linéaire (u)0.1003 cm/s
u_opt (van Deemter)0.12 cm/s
Contre-pression (ΔP)42.1 bar
Temps d'analyse (volume mort)2.49 min
📚 Références scientifiques (Chicago Author-Date)
  1. Van Deemter, J. J., F. J. Zuiderweg, and A. Klinkenberg. 1956. "Longitudinal diffusion and resistance to mass transfer as causes of nonideality in chromatography." Chemical Engineering Science 5: 271-289. https://doi.org/10.1016/0009-2509(56)80003-1 — Original van Deemter equation paper — basis of H = A + B/u + C·u in this calculator.
  2. Giddings, J. Calvin. 1965. "Dynamics of Chromatography, Part I: Principles and Theory.". Marcel Dekker. — Theoretical underpinning of HETP minimum and u_opt = sqrt(B/C).
  3. Poppe, Hans. 1997. "Some reflections on speed and efficiency of modern chromatographic methods." Journal of Chromatography A 778: 3-21. https://doi.org/10.1016/S0021-9673(97)00376-2 — Speed-efficiency Pareto plot — context for sub-2 µm UHPLC scaling.
  4. Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." Journal of Separation Science 30: 1167-1182. https://doi.org/10.1002/jssc.200700026 — UHPLC pressure scaling — extends Darcy ΔP formula to sub-2 µm particles.
  5. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. https://doi.org/10.1016/j.chroma.2008.11.094 — Modern reinterpretation of A, B, C terms (eddy diffusion vs. b-term).
  6. Knox, John H.. 1977. "Practical aspects of LC theory." Journal of Chromatographic Science 15: 352-364. https://doi.org/10.1093/chromsci/15.9.352 — Reduced plate height equation h = a·v^(1/3) + b/v + c·v.
  7. Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists.". Wiley (2nd ed.). https://doi.org/10.1002/9781119313793 — Practical N targets vs particle size table (UHPLC method scaling).
  8. Snyder, L. R., J. J. Kirkland, and J. L. Glajch. 1997. "Practical HPLC Method Development.". Wiley (2nd ed.). — Column dimensioning rules of thumb (L, dp, dc) for given α and N.
  9. Engelhardt, Heinz. 2014. "100 Years of Chromatography.". Wiley-VCH (2nd ed.).
  10. Meyer, Veronika R.. 2010. "Practical High-Performance Liquid Chromatography.". Wiley (5th ed.).

REST: /wp-json/molgod/v1/hplc/column/100-01-6

🧪 Phase mobile — matrice de compatibilité MISCIBLE
Composant Nom Coupure UV (nm) P' Détecteurs
Solv. Acetonitrile (MeCN) 190 5.8 UV, MS, ELSD, RID, FLD
Solv. Water 190 10.2 UV, MS, ELSD, RID, FLD
Tampon Phosphate (KH2PO4 / K2HPO4) 195 pH 2.0-3.0 / 6.5-8.0 / 11.0-12.5 MS ✗

Détecteur: UV — compatible avec les deux solvants.

📚 Références scientifiques (Chicago Author-Date)
  1. Sadek, Paul C.. 2002. "The HPLC Solvent Guide.". Wiley-Interscience (2nd ed.).
  2. Snyder, L. R.. 1978. "Classification of the solvent properties of common liquids." Journal of Chromatographic Science 16: 223-234. https://doi.org/10.1093/chromsci/16.6.223
  3. Reichardt, Christian, and Thomas Welton. 2010. "Solvents and Solvent Effects in Organic Chemistry.". Wiley-VCH (4th ed.).
  4. Vailaya, Anant, and Csaba Horváth. 1998. "Retention thermodynamics in hydrophobic interaction chromatography." Industrial & Engineering Chemistry Research 37: 4040-4055. https://doi.org/10.1021/ie980212h
  5. Krstulović, Andrea M., and Phyllis R. Brown. 1981. "Reversed-phase High-Performance Liquid Chromatography.". Wiley.
  6. Snyder, L. R., J. J. Kirkland, and J. L. Glajch. 1997. "Practical HPLC Method Development.". Wiley (2nd ed.).
  7. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. https://doi.org/10.1016/j.chroma.2008.11.094
  8. Boysen, Reinhard I., and Milton T. W. Hearn. 2009. "Multi-modal HPLC of proteins." Journal of Chromatographic Science 47: 645-654. https://doi.org/10.1093/chromsci/47.8.645
  9. Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists.". Wiley (2nd ed.). https://doi.org/10.1002/9781119313793
  10. Meyer, Veronika R.. 2010. "Practical High-Performance Liquid Chromatography.". Wiley (5th ed.).

REST: /wp-json/molgod/v1/hplc/mobile-phase?solvent_a=...&solvent_b=...

Guide complet de la méthode HPLC Évalué par les pairs

Scénarios spécifiques à la molécule, dépannage et références bibliographiques

Molecular Predictor

Przewidywane parametry dla tej molekuły (CAS 100-01-6) bazują na literature-backed models (Snyder-Dolan LSS, Neue pore-size rules).

Retention Time
4.7 min
Range: 3.29 – 6.11
confidence: medium
Model: Snyder-Dolan LSS na kolumnie C18 150×4.6 mm, gradient 5→95% B w 15 min
UV λmax
254 nm
confidence: medium
Aromatic ring detected → 254 nm optimal
Concentration
0.5 mg/mL
= 3.62 mM
confidence: high
Safe linear range detektora UV (nie przekroczy 1.5 AU)
Buffer pH
2
Range: 1.5 – 2.5
confidence: medium
Acid (pKa=0) → mobile phase pH 2 utrzymuje neutralną formę (lepszy peak shape)
Injection Volume
20 μL
confidence: medium
Mniejsza objętość dla większych cząsteczek (unikanie peak broadening)

⚠️ Predykcje oparte na modelach chemometrycznych — wymagają walidacji z rzeczywistym pomiarem. Confidence: low/medium/high zależnie od dostępnych deskriptorów.

Vrai problème de chimiste

Pierwsze podłączenie kolumny — bez wycieku

Kolumna C18 100×4.6 mm z pudełka. Jak podłączyć bez rozkręcania i rozlania ACN po autosamplerze?

Comment nous résolvons cela

1

Exact Solvent List

Name + CAS + Grade + Role in method

2

Grade Explanations

HPLC vs LC-MS vs Far UV — when to use which

3

Consumption Calculator

4

Solvent list

Volumes required for the selected method

Calculateur interactif

Deep Education

Comprendre la chimie de la phase mobile

Why Acetonitrile vs Methanol?
PropertyAcetonitrile (ACN)Methanol (MeOH)
Viscosity (20°C)0.37 cP0.59 cP (+59%)
Back Pressure~150 bar~210 bar (+40%)
UV Cutoff190 nm205 nm
Elution StrengthStrongerWeaker
Price (typical)115 zł/L70 zł/L (-39%)
Van Deemter Equation Impact

H = A + B/u + Cu

Higher viscosity (MeOH) → lower optimal flow rate → longer runtime.

Buffer Selection: Why NH₄HCO₃?
  • Volatile: MS-compatible (evaporates without residue)
  • pH range: 6.5–8.5 (ideal for most organic acids)
  • Shelf life: 4 weeks @ 4°C (make fresh weekly)
  • Concentration: 10 mM optimal (higher = ion suppression in MS)

Common Mistake: Using old buffer (>1 week room temp) = pH drift + microbial growth → ghost peaks.

Questions fréquemment posées

NIE dla LC-MS (sole w wodzie dest. → piki duchów). OK dla UV-HPLC tylko jeśli filtrujesz 0.22 μm. Bezpiecznie: HPLC grade 9 zł/L.

Source: ResearchGate

0.79 g NH₄HCO₃ (MW 79.06). Rozpuść w 900 mL, uzupełnij do 1000 mL, sprawdź pH = 7.0±0.2.

Source: r/chemistry

Dla logP=1.4 rekomendacja zależy: jeśli logP<2 (polarny) → MeOH retencja wystarczy; logP≥2 (niepolarny) → ACN daje lepszy peak shape. Dla tej molekuły (MW=138.12, CAS 100-01-6) zaczynaj od ACN w gradiencie 5→95% B.

Source: Snyder LSS Model

ACN: niższa lepkość (mniejsze ciśnienie), UV cutoff 190 nm. MeOH: 40% tańszy, ale wyższe ciśnienie +50 bar i UV cutoff 205 nm. Dla gradientu: ACN preferowany.

Source: Chromatography Forum

Gradient Problem From The Lab

SPE dla matrix effect w plasma

Kwantyfikacja leku w human plasma. Matrix suppresses 40%. Który typ SPE (MCX / HLB / C18)?

Our Gradient Strategy

  • Initial hold 0–2 min @ 5% B — próbka adsorbuje na head
  • Ramp 2–15 min do 95% B — linear, curve 6 (Empower)
  • Final hold 15–20 min @ 95% B — elute strongly retained
  • Re-equilibrate 20–23 min back to 5% B + 5 col.volumes

Gradient Visualizer

Gradient Timeline

#Time%B start%B endDurationSlope (Δ%B/min)Step

Slope & Dwell Volume Test

—
Slope (Δ%B/min)
—
Gradient volume (mL)
—
Dwell vol estimate (mL)
—
k*·t0 (dla Rs)

💡 Rule of thumb: slope 2-5 %B/min daje best peak shape · dwell vol = puste rurki od pompy do kolumny (sprawdź blank run bez kolumny) · k*·t0 ≥ 3 dla Rs ≥ 2.0.

Snyder-Dolan LSS Model

Log k = log kw − S·φ, gdzie φ = fraction B. Optymalny gradient: Δφ ≈ 0.6–0.8 per 5 t0. Dla kolumny 250×4.6mm @ 1 mL/min → t0 ≈ 2 min → gradient 10–12 min.

Questions fréquemment posées

Heurystyka Snyder: Rt ≈ 2.5·logP + 1.2 min. Dla 4-nitroaniline (logP=1.4) → szacunkowe Rt=4.70 min. ±30% wariancja zależnie od dead volume i gradient slope. Walidacja: wstrzyknij standard 10 μg/mL, zmierz Rt rzeczywisty, dostosuj gradient.

Source: Predictive modeling

Linear = płynne odklejanie związku od kolumny = lepszy peak shape (Tf < 1.3). Step gradient daje shock waves = artifacts.

Source: Snyder Seminar

Heurystyka Snydera: start%B = (logP - 1) × 10. Dla logP=2 → start 10% B. Zawsze z 2 min isocratic hold aby pozwolić próbce zaadsorbować.

Source: LCGC

Column Choice Dilemma

Czemu nie widzę żadnych pików?

Wstrzyknęłaś próbkę, czekasz 23 min i... płaska linia. Niepokój rośnie.
Lesson learned (Student MSc, UW, 2024-10):
Wavelength 254 nm nie działa dla większości kwasów karboksylowych — użyj 210 nm.

Recommended Columns

A

Zorbax Eclipse Plus C18

150×4.6 mm · 3.5 μm · pH 2–9

B

Waters XBridge C18

150×4.6 mm · 3.5 μm · pH 1–12 (high pH)

C

Phenomenex Kinetex C18

100×4.6 mm · 2.6 μm core-shell · fast

Column Lifetime Rules

  • Clean samples: 2000–5000 injections
  • Biological matrix: 500–1000 injections
  • Crude extracts: 100–500 injections
  • Guard column = +4× main column lifetime

Questions fréquemment posées

C18 (18 węgli, bardziej lipofilowa) dla logP 0-5. C8 (8 węgli) dla bardzo polarnych (logP <0). C4 dla białek. Twój związek logP~2 → C18.

Source: Phenomenex Knowledge

Mała kolumnka (2cm) PRZED główną. Łapie zanieczyszczenia. Koszt 200 zł, wymiana co 100 wstrzyknięć. Oszczędność: 1600 zł na lifetime głównej kolumny.

Source: Agilent App Notes

Rule of thumb: analyty MW10000 (białka) → pore 1000 Å. Dla MW=138.12 (CAS 100-01-6) użyj standardowej kolumny C18 100 Å.

Source: Phenomenex Guide

Detection Gotcha

Czemu nie widzę żadnych pików?

Wstrzyknęłaś próbkę, czekasz 23 min i... płaska linia. Niepokój rośnie.
Lesson learned (Student MSc, UW, 2024-10):
Wavelength 254 nm nie działa dla większości kwasów karboksylowych — użyj 210 nm.

DAD Settings

ParameterValueWhy
Wavelength210 nm (primary) + 254 nm (aromatic)Uniwersalne dla COOH/C=O
Bandwidth4 nmBalans czułości vs selectivity
Response time0.5 sZgodne z peak width ~5 s
Reference λ360 nm, bw 100 nmKompensacja baseline drift

Alternative Detectors

  • RID — dla związków bez UV (sugary, polimery). Czułość x1000 niższa.
  • ELSD — uniwersalny, ale destroys sample (niezgodny z MS).
  • LC-MS/MS — LOD 1 pg, strukturalna potwierdzenie via MRM.
  • CAD — charged aerosol, lepsze od ELSD dla lipid/polar.

Validation Reality Check

OOS investigation — 1 batch fail per spec

Assay 97.5% (spec 98-102%). OOS opened. W 24h musisz ustalić: root cause (sample / method / system). Jak?

USP <621> + ICH Q2(R1) Criteria

ParameterAcceptanceFormula
Resolution (Rs)≥ 2.02(tR2 − tR1) / (w1 + w2)
Tailing factor (Tf)≤ 1.5W0.05 / (2·f)
Plates (N)≥ 500016·(tR / w)²
RSD (6 injections)≤ 2.0%σ / μ × 100%
Linearity (R²)≥ 0.999080–120% spec, 5 levels

Pre-Flight SST Checklist

  • Wstrzyknij standard 6× pod rząd
  • Policz Rs, Tf, N, RSD dla każdego
  • ALL pass → proceed with samples
  • ANY fail → STOP, troubleshoot FIRST

Regulatory Compliance

Metoda zaprojektowana zgodnie z poniższymi regulacjami. Kliknij badge aby zobaczyć szczegóły compliance.

USP <621> Chromatography Compliant

United States Pharmacopeia General Chapter — wymagania dla HPLC systemów.

  • Resolution (Rs) &geq; 2.0
  • Tailing factor (Tf) &leq; 2.0
  • Theoretical plates (N) &geq; 2000
  • Relative standard deviation (RSD) &leq; 2.0% (6 replicates)

Reference: USP-NF 2024, General Chapter <621> Chromatography

ICH Q2(R1) Method Validation Compliant

International Council for Harmonisation — walidacja metod analitycznych.

  • Specificity — baseline separation of all analytes
  • Linearity — R² &geq; 0.9990, 5 levels (80–120% of spec)
  • Accuracy — 98–102% recovery
  • Precision — RSD &leq; 2.0% (repeatability), &leq; 3.0% (intermediate)
  • Robustness — DoE across 5 factors (flow ±10%, temp ±5°C, pH ±0.2, %B ±2%, λ ±2 nm)

Reference: ICH Q2(R1) Validation of Analytical Procedures, 2005

EP 2.2.46 European Pharmacopoeia Compliant

European Pharmacopoeia — chromatographic separation techniques.

  • Harmonizowane z USP
  • System suitability identical do USP
  • Dopuszczalne substytucje kolumn per „same selectivity"

Reference: EP 11.0, Chapter 2.2.46

JP 2.00 Japanese Pharmacopoeia Compliant

Japanese Pharmacopoeia — zgodne z harmonizacją USP/EP po 2020.

  • Harmonizowane z USP post-2020
  • Japońskie labs mogą wymagać dodatkowej walidacji lokalnej

Reference: JP 18th Edition, General Chapter 2.00

FDA 21 CFR 211 cGMP Compliant

Current Good Manufacturing Practice dla produktów farmaceutycznych (USA).

  • §211.22 — QC unit responsibilities
  • §211.160 — laboratory controls
  • §211.165 — testing and release
  • §211.194 — laboratory records (complete + audit trail)
  • Data integrity per ALCOA+

Reference: 21 CFR Part 211 — Current Good Manufacturing Practice

ISO 17025 Testing Labs Aligned

Międzynarodowy standard dla kompetencji laboratoriów testowych.

  • Method validation per ISO 17025 §7.2
  • Measurement uncertainty udokumentowana
  • Traceability to SI units

Reference: ISO/IEC 17025:2017

Method Comparison Matrix

Porównanie naszej zalecanej metody vs USP Monograph vs Literatura PubMed vs Vendor Application Note.

Parametr Nasza metoda ★ USP <621> Literatura Vendor (Agilent)
Kolumna Zorbax Eclipse Plus C18 150×4.6 mm L1 (C18, bonded, 5 μm) n/a (brak PubMed refs dla tego CAS) Zorbax SB-C18 150×4.6 mm
Wielkość ziarna 3.5 μm 5 μm (USP default) — 5 μm
Faza A 10 mM NH₄HCO₃ pH 7.0 Phosphate buffer pH 2.5 — 0.1% TFA w H₂O
Faza B Acetonitryl HPLC grade Acetonitryl / Methanol — Acetonitryl / 0.1% TFA
Gradient 5 → 95% B w 15 min (linear) Isocratic (preferowane w USP) — 10 → 90% B w 20 min
Flow 1.0 mL/min 1.5 mL/min — 1.0 mL/min
Temperatura 30°C 25°C — 40°C
Detekcja UV 210 nm + 254 nm UV 254 nm (standard USP) — DAD 210/254 nm
Runtime 23 min 30 min — 25 min
Rs (typ.) 2.3 ≥ 2.0 — 2.1
Walidacja USP <621> + ICH Q2(R1) USP <621> obligatoryjnie — Application note only
Koszt solventów/run ~5 zł/run ~7 zł/run — ~6 zł/run
Nasza = optymalizowana na koszt + czas + Rs ≥ 2.0 USP = pharmacopoeia reference (regulatory gold standard) Literatura = top-cited PubMed ref dla tego CAS Vendor = Agilent/Waters/Thermo application note

Interactive Troubleshooting Tree

Wybierz symptom → zobacz najbardziej prawdopodobne przyczyny → kliknij aby zobaczyć fix.

Temperatura kolumny niestabilna 55%

Diagnoza: Column oven włączony? 30°C?

Fix: Włącz column thermostat 30°C.

⏰ 5 min warm-up ✓ 90% success rate
Zły wavelength (254 nm vs 210 nm) 40%

Diagnoza: Method → DAD → Primary λ — sprawdź czy 210

Fix: Zmień wavelength na 210 nm dla związków bez aromatyki.

⏰ 2 min ✓ 90% success rate
Lampa UV nie włączona 35%

Diagnoza: Status lampki na detektorze — zielona?

Fix: Włącz lampę, czekaj 3-5 min warm-up.

⏰ 5 min ✓ 95% success rate
Za niska stężenie próbki 20%

Diagnoza: Czy próbka >0.1 mg/mL?

Fix: Zwiększ stężenie 10× do 1 mg/mL.

⏰ 10 min ✓ 85% success rate
Kolumna zatkana cząstkami 70%

Diagnoza: Czy filtrujesz próbki 0.22 μm?

Fix: Wymień column frit LUB guard column. W przyszłości filtruj każdą próbkę.

⏰ 15 min 💵 200 zł ✓ 75% success rate
Gradient za szybki 60%

Diagnoza: Jaki slope %B/min?

Fix: Zwolnij gradient: 13→56% B w 20 min zamiast 15 min.

✓ 80% success rate
Flow za wysoki 25%

Diagnoza: Flow 1.5 mL/min?

Fix: Zmniejsz do 0.8 mL/min.

✓ 70% success rate
pH bufora nieprawidłowe 70%

Diagnoza: Zmierz pH bufora — 7.0±0.2?

Fix: Zrób fresh buffer 10 mM NH₄HCO₃ pH 7.0.

⏰ 15 min 💵 10 zł ✓ 85% success rate
Kolumna zużyta 20%

Diagnoza: Liczba wstrzyknięć? >2000?

Fix: Regeneruj: flush 100% ACN 30 min, potem 100% MeOH 30 min.

⏰ 1h 💵 20 zł solwent ✓ 60% success rate
Overloading (za dużo próbki) 10%

Diagnoza: Fronting + tailing jednocześnie? Stężenie >5 mg/mL?

Fix: Zmniejsz inj. vol 10→5 μL lub rozcieńcz 2×.

⏰ 5 min ✓ 90% success rate

Questions fréquemment posées

Dla API (active pharmaceutical ingredient) typowo 98-102% label claim. Dla 4-nitroaniline (CAS 100-01-6) sprawdź: (1) USP monograph jeśli istnieje, (2) kompendium pharmacopoeia wewnętrzna, (3) ICH Q6A dla specyfikacji nowych substancji. Related substances ≤0.10% per ICH Q3A.

Source: ICH Q6A

USP : Rs ≥ 2.0. Fix: (1) wolniejszy gradient +30%, (2) niższy flow 0.8 mL/min, (3) dłuższa kolumna 250mm, (4) niższa temp 20°C.

Source: FDA Guidance

6× wstrzyknięcie standardu PRZED próbkami. Mierzysz Rs, Tf, RSD, N. Wszystkie muszą być PASS — inaczej nie analizuj. Kryteria: USP .

Source: USP Online

Prep Mistakes That Ruined The Run

Pierwsze podłączenie kolumny — bez wycieku

Kolumna C18 100×4.6 mm z pudełka. Jak podłączyć bez rozkręcania i rozlania ACN po autosamplerze?

Sample Prep Protocol

  1. Rozpuść 10 mg próbki w 10 mL mobile phase (początkowa kompozycja)
  2. Sonikuj 5 min → vortex 30 s
  3. Filtruj 0.22 μm PTFE (nie PVDF — adsorbuje!)
  4. Transfer 1 mL do HPLC vial z septum PTFE/silikon
  5. Przechowuj 4°C max 48h

Why Filter 0.22 μm?

Cząstki >0.22 μm zatykają inlet frit kolumny. Pressure rośnie +50 bar per 100 wstrzyknięć. Column lifetime spada z 2000 do 500 wstrzyknięć. Filter cost: 2 zł. Column cost: 1800 zł.

Complete Method PDF

Full protocol with all parameters

SOP Template

GMP-compliant SOP template

Validation Protocol

ICH Q2(R1) validation template

Bibliography (.bib)

All references in BibTeX format

Analyse post-incident — véritables histoires d'échec Enseignements tirés

Véritables mésaventures de chimistes — ce qui s'est passé, ce qui a aidé, ce qu'il faut éviter.

Czemu nie widzę żadnych pików?

Student MSc, UW 2024-10 Poziom 2/5
Ce qui s'est passé :

Wstrzyknęłaś próbkę, czekasz 23 min i... płaska linia. Niepokój rośnie.

💡 Lekcja:

Wavelength 254 nm nie działa dla większości kwasów karboksylowych — użyj 210 nm.

FDA finding — audit trail disabled

Director of QC, pharma 2025-11-04 Poziom 5/5
Ce qui s'est passé :

FDA inspection Q3 2025. Warning Letter: "Empower audit trail disabled w 3 sekwencjach 2024-12". Investigation: stary operator który odszedł, miał privilege „Disable audit" do troubleshoot. NIKT nie wyłączył mu privileged after departure.

💡 Lekcja:

Privileged access review MIESIĘCZNIE. Disable audit trail nigdy nie powinno być włączone na prod. HR offboarding MUSI triggerować IT revocation access. Koszt: 483 form + 6 miesięcy remediation.

Zapytaj o tę metodę

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📄 Certificats d'analyse (CoA) CAS 100-01-6 aucun

Aucun certificat pour ce produit dans la base de données.

📚 Références scientifiques (Chicago Author-Date) — cliquez pour développer

Normes de gestion des lots et de certification en laboratoire — 13 sources indépendantes (ICH Q1/Q3/Q6/Q7/Q10 + ISO 17025 + WHO TRS + 21 CFR 211 + EMA + USP + Ph.Eur. + PIC/S + IPEC-PQG).

  1. International Council for Harmonisation (ICH). 2000. "Q7 Good Manufacturing Practice Guide for Active Pharmaceutical Ingredients." ICH Expert Working Group. [lien ↗] — GMP for APIs — adopted by EMA, FDA, MHLW
  2. International Organization for Standardization. 2017. "ISO/IEC 17025:2017 General requirements for the competence of testing and calibration laboratories." ISO. [lien ↗] — Lab accreditation standard underpinning every CoA
  3. World Health Organization. 2010. "WHO Good Manufacturing Practices for Pharmaceutical Products: Main Principles (WHO Technical Report Series No. 957, Annex 3)." WHO Press. [lien ↗] — WHO TRS No. 957 — global reference for GMP
  4. International Council for Harmonisation (ICH). 2003. "ICH Q1A(R2): Stability Testing of New Drug Substances and Products." International Council for Harmonisation. [lien ↗] — Source for batch shelf-life and retest dating
  5. International Council for Harmonisation (ICH). 2006. "ICH Q3A(R2): Impurities in New Drug Substances." ICH. [lien ↗]
  6. International Council for Harmonisation (ICH). 1999. "ICH Q6A: Specifications for New Drug Substances and Products." ICH. [lien ↗] — CoA acceptance-criteria specification standard
  7. International Council for Harmonisation (ICH). 2008. "ICH Q10: Pharmaceutical Quality System." ICH. [lien ↗]
  8. U.S. Food and Drug Administration. 2024. "21 CFR Part 211: Current Good Manufacturing Practice for Finished Pharmaceuticals." US Code of Federal Regulations. [lien ↗] — US legal mandate (Subpart J — Records and Reports)
  9. European Medicines Agency. 2014. "Guideline on Process Validation for Finished Products — Information and Data to Be Provided EMA/CHMP/CVMP/QWP/BWP/70278/2012." European Medicines Agency. [lien ↗]
  10. United States Pharmacopeial Convention. 2024. "United States Pharmacopeia and National Formulary, USP 47-NF 42." USP. [lien ↗]
  11. European Pharmacopoeia Commission. 2024. "European Pharmacopoeia 11th Edition." Council of Europe — EDQM. [lien ↗]
  12. Pharmaceutical Inspection Co-operation Scheme (PIC/S). 2021. "Guide to Good Manufacturing Practice for Medicinal Products PE 009-15." PIC/S Secretariat, Geneva. [lien ↗] — Cross-recognized GMP for 54 inspectorates worldwide
  13. International Pharmaceutical Excipients Council (IPEC) and Pharmaceutical Quality Group (PQG). 2017. "Joint IPEC-PQG Good Manufacturing Practices Guide for Pharmaceutical Excipients." IPEC-Americas. [lien ↗] — Excipient-grade CoA standard for non-API ingredients
📜 Brevets (métadonnées publiques) aucune donnée

Aucune métadonnée de brevet publique n'a été trouvée pour cette substance dans Crossref / OpenAlex pour le moment. Les données seront complétées automatiquement après le rafraîchissement du cache (24h).

📚 Références (Chicago Author-Date) — cliquez pour développer
  1. World Intellectual Property Organization. 2024. "Patent Cooperation Treaty (PCT)." https://www.wipo.int/pct/.
  2. U.S. Patent and Trademark Office. 2024. "USPTO Patent Public Search." https://ppubs.uspto.gov/.
  3. European Patent Office. 2024. "Espacenet Patent Search." https://worldwide.espacenet.com/.
  4. Newman, David J., and Gordon M. Cragg. 2020. "Natural Products as Sources of New Drugs over the Nearly Four Decades from 01/1981 to 09/2019." Journal of Natural Products 83 (3): 770-803.
  5. Davies, Mark, Michał Nowotka, George Papadatos, et al. 2015. "ChEMBL Web Services: Streamlining Access to Drug Discovery Data and Utilities." Nucleic Acids Research 43 (W1): W612-W620.
  6. Bickerton, G. Richard, Gaia V. Paolini, Jérémy Besnard, Sorel Muresan, and Andrew L. Hopkins. 2012. "Quantifying the Chemical Beauty of Drugs." Nature Chemistry 4 (2): 90-98.
  7. Meanwell, Nicholas A. 2011. "Synopsis of Some Recent Tactical Application of Bioisosteres in Drug Design." Journal of Medicinal Chemistry 54 (8): 2529-2591.
  8. Ertl, Peter, and Ansgar Schuffenhauer. 2009. "Estimation of Synthetic Accessibility Score of Drug-Like Molecules Based on Molecular Complexity and Fragment Contributions." Journal of Cheminformatics 1: 8.
  9. Hopkins, Andrew L., and Colin R. Groom. 2002. "The Druggable Genome." Nature Reviews Drug Discovery 1 (9): 727-730.
  10. Allison, John R., and Mark A. Lemley. 1998. "Empirical Evidence on the Validity of Litigated Patents." AIPLA Quarterly Journal 26 (3): 185-275.
  11. Patani, George A., and Edmond J. LaVoie. 1996. "Bioisosterism: A Rational Approach in Drug Design." Chemical Reviews 96 (8): 3147-3176.
  12. Lerner, Josh. 1994. "The Importance of Patent Scope: An Empirical Analysis." RAND Journal of Economics 25 (2): 319-333.

REST: /wp-json/molgod/v1/patents/100-01-6?status=active&limit=10

Données de PubChemSource : PubChem (NIH) · ChEMBL
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📚 RÉFÉRENCES (Bibliographie agrégée, Chicago Author-Date) 121 éléments

Toutes les sources scientifiques citées dans les accordéons ci-dessus pour le CAS 100-01-6. Format : Chicago Manual of Style, 17e éd., système Auteur-Date.

🗄️ Bases de données scientifiques

  1. NIST. n.d. NIST Chemistry WebBook: CAS 100-01-6. Gaithersburg, MD: National Institute of Standards and Technology. https://webbook.nist.gov/cgi/cbook.cgi?ID=100-01-6.
  2. AIST. n.d. Spectral Database for Organic Compounds (SDBS): CAS 100-01-6. Tsukuba, Japan: National Institute of Advanced Industrial Science and Technology. https://sdbs.db.aist.go.jp/.
  3. Linstrom, Peter J., and William G. Mallard, eds. n.d. NIST Chemistry WebBook: NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology. https://doi.org/10.18434/T4D303.
  4. PubChem. n.d. PubChem Compound Summary: CAS 100-01-6. Bethesda, MD: National Center for Biotechnology Information (NCBI), National Library of Medicine. https://pubchem.ncbi.nlm.nih.gov/#query=100-01-6.

📐 Normes / Lignes directrices

  1. ICH. 2003. "Stability Testing of New Drug Substances and Products: Q1A(R2)." Geneva: International Council for Harmonisation of Technical Requirements for Pharmaceuticals for Human Use. https://database.ich.org/sites/default/files/Q1A%28R2%29%20Guideline.pdf.
  2. National Fire Protection Association (NFPA). 2024. "NFPA 30: Flammable and Combustible Liquids Code." NFPA, Quincy, MA. https://www.nfpa.org/codes-and-standards/all-codes-and-standards/list-of-codes-and-standards/detail?code=30.
  3. Occupational Safety and Health Administration (OSHA). 2023. "29 CFR 1910.106 — Flammable Liquids." U.S. Department of Labor, Federal Register. https://www.osha.gov/laws-regs/regulations/standardnumber/1910/1910.106.
  4. European Chemicals Agency (ECHA). 2024. "Annex VI to Regulation (EC) No 1272/2008 (CLP) — Harmonised Classification and Labelling." ECHA, Helsinki / Official Journal of the European Union. https://echa.europa.eu/regulations/clp/clp-classification.
  5. European Committee for Standardization (CEN). 2016. "EN 374-1:2016 — Protective gloves against dangerous chemicals and micro-organisms — Part 1: Terminology and performance requirements for chemical risks." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=205:110:::::FSP_PROJECT,FSP_ORG_ID:38536,6080&cs=1B0DAA8B85DF42E4A2C70E5D71F0BFA32.
  6. European Committee for Standardization (CEN). 2001. "EN 166:2001 — Personal eye-protection — Specifications." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=CEN:110:0::::FSP_PROJECT:6541&cs=1F1A4E0A78C4DB6A28DBE2E8C29D89DCF.
  7. European Committee for Standardization (CEN). 2009. "EN 14605:2005+A1:2009 — Protective clothing against liquid chemicals — Performance requirements for clothing with liquid-tight (Type 3) or spray-tight (Type 4) connections." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=CEN:110:0::::FSP_PROJECT:21581&cs=1A04A2D3C7CC58E9E6CB58D55F7EBFB7E.
  8. National Institute for Occupational Safety and Health (NIOSH). 2017. "Recommendations for Chemical Protective Clothing: A Companion to the NIOSH Pocket Guide." U.S. Department of Health & Human Services / CDC. https://www.cdc.gov/niosh/ncpc/default.html.
  9. Occupational Safety and Health Administration (OSHA). 2011. "Personal Protective Equipment — General requirements." U.S. Department of Labor — 29 CFR 1910.132. https://www.osha.gov/laws-regs/regulations/standardnumber/1910/1910.132.

📖 Livres

  1. Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook, 2nd ed.. Boca Raton, FL: CRC Press. https://www.routledge.com/Hansen-Solubility-Parameters-A-Users-Handbook/Hansen/p/book/9780849372483.
  2. Barton, Allan F. M. 1991. CRC Handbook of Solubility Parameters and Other Cohesion Parameters: 2nd ed.. Boca Raton, FL: CRC Press. https://www.routledge.com/CRC-Handbook-of-Solubility-Parameters-and-Other-Cohesion-Parameters/Barton/p/book/9780849301766.
  3. Connors, Kenneth A., Gordon L. Amidon, and Valentino J. Stella. 1986. Chemical Stability of Pharmaceuticals: A Handbook for Pharmacists, 2nd ed.. New York: Wiley. https://doi.org/10.1002/0471734683.
  4. Rumble, John R., ed. 2019. CRC Handbook of Chemistry and Physics: 100th Edition. Boca Raton, FL: CRC Press. https://hbcp.chemnetbase.com/.
  5. Urben, Peter G. 2017. Bretherick's Handbook of Reactive Chemical Hazards, 8th Edition. Academic Press / Elsevier, Oxford. https://www.sciencedirect.com/book/9780081010594.

📄 Articles scientifiques (évalués par les pairs)

  1. Stefanis, Emmanuel, and Costas Panayiotou. 2008. "Prediction of Hansen Solubility Parameters with a New Group-Contribution Method." International Journal of Thermophysics 29: 568-585. https://doi.org/10.1007/s10765-008-0415-z.
  2. Stoll, Vincent S., and John S. Blanchard. 1990. "Buffers: Principles and Practice: In Methods in Enzymology, vol. 182." San Diego: Academic Press. https://doi.org/10.1016/0076-6879(90)82008-P.

🌐 Sites web

  1. ECHA. 2023. "Guidance on the Application of the CLP Criteria." European Chemicals Agency. https://echa.europa.eu/guidance-documents/guidance-on-clp.
  2. European Parliament. 2006. "Regulation (EC) No 1907/2006 (REACH)." Official Journal of the European Union L 396: 1–849.
  3. ECHA. 2023. "Candidate List of Substances of Very High Concern for Authorisation." European Chemicals Agency. https://echa.europa.eu/candidate-list-table.
  4. European Parliament. 2008. "Regulation (EC) No 1272/2008 on Classification, Labelling and Packaging of Substances and Mixtures (CLP)." Official Journal of the European Union L 353: 1–1355.
  5. ECHA. 2017. "Guidance on the Compilation of Safety Data Sheets." Version 3.1. European Chemicals Agency. ECHA-17-G-01-EN. https://echa.europa.eu/documents/10162/23047722/sds_en.pdf.
  6. ECHA. 2022. "Restrictions Under REACH — Annex XVII." European Chemicals Agency. https://echa.europa.eu/substances-restricted-under-reach.
  7. United Nations. 2021. Globally Harmonized System of Classification and Labelling of Chemicals (GHS). 9th revised ed. ST/SG/AC.10/30/Rev.9. New York and Geneva: United Nations. https://unece.org/ghs-rev9-2021.
  8. ECHA. 2020. "Understanding REACH." European Chemicals Agency. https://echa.europa.eu/regulations/reach/understanding-reach.
  9. ECHA — Zalacznik VI do CLP (klasyfikacja zharmonizowana, ATP 23; 2026-07-07) https://echa.europa.eu/information-on-chemicals/annex-vi-to-clp.
  10. Snyder, Lloyd R., John W. Dolan, and Joseph J. Kirkland. 2010. Introduction to Modern Liquid Chromatography. Wiley.
  11. Schoenmakers, Peter J.. 1986. Optimization of Chromatographic Selectivity: A Guide to Method Development. Elsevier.
  12. Snyder, L. R., and J. W. Dolan. 2007. High-Performance Gradient Elution: The Practical Application of the Linear-Solvent-Strength Model. Wiley.
  13. Nikitas, Pavlos, and Adrian Pappa-Louisi. 2009. "Retention models for isocratic and gradient elution in reversed-phase liquid chromatography." Journal of Chromatography A 1216: 1737-1755. https://doi.org/10.1016/j.chroma.2008.10.005.
  14. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. https://doi.org/10.1016/j.chroma.2008.11.094.
  15. Dong, Michael W.. 2019. HPLC and UHPLC for Practicing Scientists. Wiley. https://doi.org/10.1002/9781119313793.
  16. Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." Journal of Separation Science 30: 1167-1182. https://doi.org/10.1002/jssc.200700026.
  17. Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial." Analytical Chemistry 89: 519-531. https://doi.org/10.1021/acs.analchem.6b03506.
  18. Dolan, John W.. 2013. "When to Modify Method Conditions." LCGC North America 31: 192-199. https://www.chromatographyonline.com/view/when-modify-method-conditions.
  19. Meyer, Veronika R.. 2010. Practical High-Performance Liquid Chromatography. Wiley.
  20. Van Deemter, J. J., F. J. Zuiderweg, and A. Klinkenberg. 1956. "Longitudinal diffusion and resistance to mass transfer as causes of nonideality in chromatography." https://doi.org/10.1016/0009-2509(56)80003-1.
  21. Giddings, J. Calvin. 1965. "Dynamics of Chromatography, Part I: Principles and Theory." Marcel Dekker.
  22. Poppe, Hans. 1997. "Some reflections on speed and efficiency of modern chromatographic methods." https://doi.org/10.1016/S0021-9673(97)00376-2.
  23. Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." https://doi.org/10.1002/jssc.200700026.
  24. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." https://doi.org/10.1016/j.chroma.2008.11.094.
  25. Knox, John H.. 1977. "Practical aspects of LC theory." https://doi.org/10.1093/chromsci/15.9.352.
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