4-nitroaniline (CAS 100-01-6)

4-Nitroaniline

CAS 100-01-6  ·  C6H6N2O2  ·  MW 138.12 g/mol

4-nitroaniline (CAS 100-01-6) — full MolGod record →
Safety data sheet with all sections: GHS classification, transport, regulatory status, spectra, 3D model and literature.

Full record: 4-nitroaniline (CAS 100-01-6) — Safety Data Sheet →

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3D model 4-Nitroaniline, CAS 100-01-6, molecular formula C6H6N2O2, molar mass 138.12 g/mol

Model views

  • 4-Nitroaniline (CAS 100-01-6) – ball-and-stick 3D model, MolGod Viewer
    ball-and-stick 3D model
  • 4-Nitroaniline (CAS 100-01-6) – skeletal 3D model, MolGod Viewer
    skeletal 3D model
  • space-filling 3D model – rotation animation
  • 4-Nitroaniline (CAS 100-01-6) – 2D structure, MolGod Viewer
    2D structure

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About 4-nitroaniline (CAS 100-01-6)

4-nitroaniline (CAS 100-01-6) is a chemical compound registered under number CAS 100-01-6, with the molecular formula C6H6N2O2, and a molar mass of 138.12 g/mol.

The molecule contains 16 atoms connected by 16 chemical bonds. The full systematic IUPAC name of this compound is 4-nitroaniline. 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 = 1.4 (positive value, a lipophilic compound), polar surface area PSA = 71.8 Ų, 1 donors and 3 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 interactive 3D model and the viewer images are protected by copyright (© MolGod.org) — terms of use: molgod.org/copyright/.

Physicochemical properties
Molecular formulaC6H6N2O2
Molar mass138.12 g/mol
IUPAC4-nitroaniline
SMILESC1=CC(=CC=C1N)[N+](=O)[O-]
InChIKeyTYMLOMAKGOJONV-UHFFFAOYSA-N
logP (XLogP3)1.4
PSA71.8 Ų
HBD / HBA1 / 3
PubChem CIDCID 7475 ↗
GHS safety

Signal word: Danger

GHS06
GHS06
GHS08
GHS08

H331 — Toxic if inhaled

H311 — Toxic in contact with skin

H301 — Toxic if swallowed

H373 — May cause damage to organs through prolonged or repeated exposure

H412 — Harmful to aquatic life with long lasting effects

Scientific literature

Related literature

3 articles · 2 open access · Sources: PubMed, OpenAlex, Semantic Scholar

Filters:Export:📄 BibTeX📑 RIS📋 EndNote🔧 CSL-JSON

📈 Publication timeline (number of articles: 3)

1993: number of articles 119932022: number of articles 120222023: number of articles 12023

Bar height = number of articles in a given year. Hover over a bar to see details.

Data from PubMed (NIH NLM), OpenAlex (CC0), Semantic Scholar (AI2). AI Summary generated by Semantic Scholar TLDR. Articles marked with require paid access.

Synonyms
4-NITROANILINE · p-Nitroaniline · 100-01-6 · 4-Nitrobenzenamine · p-Nitraniline · p-Aminonitrobenzene · p-Nitrophenylamine · 1-Amino-4-nitrobenzene · 4-Nitraniline · Benzenamine, 4-nitro- · Developer P · Aniline, 4-nitro- · Fast Red P Base · Aniline, p-nitro- · Fast Red Base GG
Data sources
Related molecules
📜 License & provenanceMolGod_License_1
COMPUTED — PubChem3D · 3D conformer computed by PubChem using OMEGA; not an experimental structure.
Model
4-Nitroaniline · 100-01-6
InChIKey
TYMLOMAKGOJONV-UHFFFAOYSA-N
License
CC BY-SA 4.0 International
Attribution
MolGod Scientific — 4-Nitroaniline (CAS 100-01-6)
License & provenance record
4-Nitroaniline (CAS 100-01-6) →
MolGod molecule record
4-Nitroaniline →
Source data
PubChem CID 7475 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL)
644c30a0df49ed24d0d77e89ebfb2910d5846b08d851fbf4307d97838c355535
MD5 (STL)
0bd7aa97fd25905b72ea3ba21f2665c4
MolGod Identification Number
MG_171-126-476-57
Transformation
MolGod Scientific ball-and-stick mesh
Changes
Converted into a triangulated molecular mesh; atomic coordinates and connectivity unchanged.
Wikimedia Commons
STL · PNG
Free printable molecule model
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This license applies to the MolGod-created STL mesh, not automatically to third-party source material.

This 3D model is also published on: Zenodo (DOI 10.5281/zenodo.23276905) · NIH 3D (3DPX-023776) · Wikimedia Commons
Included in datasets: Hugging Face · OSF project index
Source structure: PubChem (CID 7475)
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