What is 4-(Trifluoromethyl)nicotinic acid (CAS 158063-66-2)?

4-(Trifluoromethyl)nicotinic acid (CAS 158063-66-2) is a chemical compound registered under CAS number 158063-66-2. Molecular formula: C7H4F3NO2. Molar mass: 191.11 g/mol. IUPAC: 4-(trifluoromethyl)pyridine-3-carboxylic acid.

What is the CAS number of 4-(Trifluoromethyl)nicotinic acid (CAS 158063-66-2)?

The CAS number of 4-(Trifluoromethyl)nicotinic acid (CAS 158063-66-2) is 158063-66-2 — a unique Chemical Abstracts Service (CAS) identifier.

What is the molecular formula of 4-(Trifluoromethyl)nicotinic acid (CAS 158063-66-2)?

Molecular formula: C7H4F3NO2. Molar mass: 191.11 g/mol. logP (XLogP3): 1.3. PSA: 50.2 Å².

What are the GHS hazards of 4-(Trifluoromethyl)nicotinic acid (CAS 158063-66-2)?

Under the GHS classification, 4-(Trifluoromethyl)nicotinic acid (CAS 158063-66-2) must be labelled with the following hazard statements: H315 (Causes skin irritation), H319 (Causes serious eye irritation), H335 (May cause respiratory irritation).

Where can I buy 4-(Trifluoromethyl)nicotinic acid (CAS 158063-66-2)?

4-(Trifluoromethyl)nicotinic acid (CAS 158063-66-2) is available in our shop. View the product: https://molgod.org/sds-cards/4-trifluoromethylnicotinic-acid-cas-158063-66-2/

Where does the chemical data for 4-(Trifluoromethyl)nicotinic acid (CAS 158063-66-2) come from?

Chemical data for 4-(Trifluoromethyl)nicotinic acid (CAS 158063-66-2) comes from authoritative sources: PubChem (NIH). PubChem CID: 2777549. Compliant with the CLP Regulation (EC 1272/2008), available under the CC-BY 4.0 licence.

4-(Trifluoromethyl)nicotinic acid (CAS 158063-66-2)

Name: 4-(Trifluoromethyl)nicotinic acid (CAS 158063-66-2) (CAS 158063-66-2) — complete chemical dataset
Creator: MolGod
License: https://creativecommons.org/licenses/by/4.0/

3-Pyridinecarboxylic acid, 4-(trifluoromethyl)-

CAS 158063-66-2 · C₇H₄F₃NO₂ · MW 191.11 g/mol

About 4-(Trifluoromethyl)nicotinic acid (CAS 158063-66-2)

4-(Trifluoromethyl)nicotinic acid (CAS 158063-66-2) is a chemical compound registered under number CAS 158063-66-2, with the molecular formula C₇H₄F₃NO₂, and a molar mass of 191.11 g/mol.

The molecule contains 17 atoms connected by 17 chemical bonds. The full systematic IUPAC name of this compound is 4-(trifluoromethyl)pyridine-3-carboxylic acid. The interactive 3D model above lets you view the spatial arrangement of the atoms — you can rotate it with the mouse, zoom with the scroll wheel, and switch between skeletal / Ball & Stick / Space Fill visualization modes.

In terms of physicochemical properties, the partition coefficient logP = 1.3 (positive value, a lipophilic compound), polar surface area PSA = 50.2 Å², 1 donors and 6 hydrogen bond acceptors. These parameters are key when assessing bioavailability and interaction with biomolecules.

Chemical data for this compound comes from PubChem (NIH NLM NCBI), one of the world's largest chemical databases. All information is updated automatically and enriched with GHS hazard statement translations compliant with the CLP Regulation (EC 1272/2008). The widget above may be used for educational, research and commercial purposes.

Physicochemical properties

Wzór sumaryczny	C₇H₄F₃NO₂
Masa molowa	191.11 g/mol
IUPAC	4-(trifluoromethyl)pyridine-3-carboxylic acid
SMILES	`C1=CN=CC(=C1C(F)(F)F)C(=O)O`
InChIKey	`LMRJHNFECNKDKH-UHFFFAOYSA-N`
logP (XLogP3)	1.3
PSA	50.2 Å²
HBD / HBA	1 / 6
PubChem CID	CID 2777549 ↗

GHS safety

Sygnał: Uwaga

GHS07

H315 — Działa drażniąco na skórę

H319 — Działa drażniąco na oczy

H335 — Może powodować podrażnienie dróg oddechowych

Scientific literature

Related literature

16 artykułów · 2 open access · Źródła: PubMed, OpenAlex, Semantic Scholar

📈 Timeline publikacji (16 artykułów)

Wysokość słupka = liczba artykułów w roku. Hover dla szczegółów.

Copper coordination polymers containing pyridinecarboxylate and multicarboxylate: [Cu1.5(ina)(btcH)]·H2O, [Cu2(ina)2(bdc)0.5(μ3-OH)], and [Cu(ina)(na)] (inaH=4-pyridinecarboxylic acid, btcH3=1,3,5-benzenetricarboxylic acid, bdcH2=1,3-benzenedicarboxylic acid, naH=3-pyridinecarboxylic acid)

Hyun Sue Huh, Soon W. Lee (2007) · Journal of Molecular Structure

Cytowania: 22$ PaywallDOI ↗

1,6-Dimethyl-4-hydroxy-3-pyridinecarboxylic acid and 4-hydroxy-2-methyl-3-pyridinecarboxylic acid as new possible chelating agents for iron and aluminium

Annalisa Dean, Maria Grazia Ferlin, Paola Brun et al. (2009) · Dalton Transactions

Cytowania: 18$ PaywallDOI ↗

Evaluation of 4-hydroxy-6-methyl-3-pyridinecarboxylic acid and 2,6-dimethyl-4-hydroxy-3-pyridinecarboxylic acid as chelating agents for iron and aluminium

Annalisa Dean, Maria Grazia Ferlin, Paola Brun et al. (2011) · Inorganica Chimica Acta

Cytowania: 8$ PaywallDOI ↗

2{[3-(Trifluoromethyl)phenyl]amino}-3-pyridinecarboxylic acid (niflumic acid)

H. M. Krishna Murthy, M. Vijayan (1979) · Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry

Cytowania: 39$ PaywallDOI ↗

Evaluation of 1,2-dimethyl-3-hydroxy-4-pyridinecarboxylic acid and of other 3-hydroxy-4-pyridinecarboxylic acid derivatives for possible application in iron and aluminium chelation therapy

Annalisa Dean, Maria Grazia Ferlin, Mirjana Cvijovic et al. (2014) · Polyhedron

Cytowania: 7$ PaywallDOI ↗

Synthesis and characterization of tri(o-fluorobenzyl)tin esters of heteroaromatic carboxylic acid and crystal structures of tri(o-fluorobenzyl)tin esters of 4-pyridinecarboxylic acid and 3-pyridinecarboxylic acid

Handong D. Yin, Chuanhua Wang, Chunlin Ma et al. (2004) · Journal of Organometallic Chemistry

Cytowania: 25$ PaywallDOI ↗

Vibrational and theoretical studies of the non-steroidal anti-inflamatory drugs Niflumic [2-3((3-trifluoromethyl)phenylamino)-3-pyridinecarboxylic acid]; Diclofenac [[2-(2,6-dichlorophenyl)amino]-benzeneacetic acid] and Indometacin acids [1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetic acid]

Alicia Jubert, Néstor E. Massa, Leonor López Tévez et al. (2005) · Vibrational Spectroscopy

Cytowania: 22$ PaywallDOI ↗

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Quantum Chemical Calculations, Molecular Docking and ADMET Studies of Trans-4-(trifluoromethyl)cinnamic acid.

(2024)

Open AccessDOI ↗PDF ↗

SYNTHESIS, ELECTROCHEMICAL CHARACTERIZATION AND POTENTIOMETRIC TITRATION of trans-[RuCl2(L)4] COMPLEXES (L ˭ PYRIDINE DERIVED LIGANDS: 3-PYRIDINECARBOXYLIC ACID AND 4-PYRIDINECARBOXYLIC ACID)

Marcos M.S. Paula, Marcia M. Meier, Bruno Szpoganicz et al. (1999) · Journal of Coordination Chemistry

Cytowania: 11$ PaywallDOI ↗

Identification of a pyridinium metabolite in human urine following a single oral dose of 1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]-1,2,5,6-tetrahydro-3-pyridinecarboxylic acid monohydrochloride (CI-966), a .gamma.-aminobutyric acid uptake inhibitor

Louis Radulovic, Thomas Woolf, Susan Bjorge et al. (1993) · Chemical Research in Toxicology

Cytowania: 9$ PaywallDOI ↗

FTIR, FT-Raman Spectra and ab initio DFT Vibrational Analysis Of 3-Pyridinecarboxylic Acid And 2-Flluoro-3-Pyridinecarboxylic Acid

Priyanka Singh, G. Srivastav, N. P. Singh et al. (2010) · AIP Conference Proceedings

$ PaywallDOI ↗

3,6‐Dichloro‐2‐Pyridinecarboxylic Acid 1702‐17‐6

(2004) · Sax's Dangerous Properties of Industrial Materials

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3,6‐Dichloro‐2‐Pyridinecarboxylic Acid 1702‐17‐6

(2012) · Sax's Dangerous Properties of Industrial Materials

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2‐(1‐((((3,5‐Difluorophenyl)Amino)‐Carbonyl)Hydrazono)Ethyl)‐3‐Pyridinecarboxylic Acid, 98.1% 109293‐97‐2

(2004) · Sax's Dangerous Properties of Industrial Materials

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2‐(1‐((((3,5‐difluorophenyl)amino)carbonyl)hydrazono)ethyl)‐3‐pyridinecarboxylic Acid, 98.1%

(2007) · Hawley's Condensed Chemical Dictionary

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Nucleophilic Substitution on 4Nitro and 4Methoxy3pyridinecarboxylic Acid1oxides

Svatava Voltrová (1997) · Molecules

Open AccessDOI ↗PDF ↗

Dane z PubMed (NIH NLM), OpenAlex (CC0), Semantic Scholar (AI2). AI Summary wygenerowane przez Semantic Scholar TLDR. Artykuły z ikoną wymagają płatnego dostępu.

Synonyms

158063-66-2 · 4-(Trifluoromethyl)pyridine-3-carboxylic acid · 3-pyridinecarboxylic acid, 4-(trifluoromethyl)- · 4-Trifluoromethylnicotinic acid · 4-Trifluoromethylpyridine-3-carboxylic acid · 04F679X18B · RefChem:505193 · DTXCID00331583 · 623-902-1 · 4-(Trifluoromethyl)nicotinic acid · tfna · MFCD00082626 · Flonicamid (free acid) · 4-Trifluoromethyl-nicotinic acid · 4-(TRIFLUOROMETHYL)-3-PYRIDINECARBOXYLIC ACID

Data sources

📊 PubChem CID 2777549 — NIH
🔬 NIST WebBook — spektroskopia
🌐 Wikidata
💊 ChEMBL — bioaktywność

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