Nitrobenzene

CAS 98-95-3  ·  C6H5NO2  ·  MW 123.11 g/mol

Full record: Nitrobenzene — Safety Data Sheet →

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3D model Nitrobenzene, CAS 98-95-3, molecular formula C6H5NO2, molar mass 123.11 g/mol

Model views

  • Nitrobenzene (CAS 98-95-3) – ball-and-stick 3D model, MolGod Viewer
    ball-and-stick 3D model
  • Nitrobenzene (CAS 98-95-3) – skeletal 3D model, MolGod Viewer
    skeletal 3D model
  • space-filling 3D model – rotation animation
  • Nitrobenzene (CAS 98-95-3) – 2D structure, MolGod Viewer
    2D structure

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About Nitrobenzene

Nitrobenzene is a chemical compound registered under number CAS 98-95-3, with the molecular formula C6H5NO2, and a molar mass of 123.11 g/mol.

The molecule contains 14 atoms connected by 14 chemical bonds. The full systematic IUPAC name of this compound is nitrobenzene. 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 = 1.9 (positive value, a lipophilic compound), polar surface area PSA = 45.8 Ų, 0 donors and 2 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 formulaC6H5NO2
Molar mass123.11 g/mol
IUPACnitrobenzene
SMILESC1=CC=C(C=C1)[N+](=O)[O-]
InChIKeyLQNUZADURLCDLV-UHFFFAOYSA-N
logP (XLogP3)1.9
PSA45.8 Ų
HBD / HBA0 / 2
PubChem CIDCID 7416 ↗
GHS safety

Signal word: Danger

GHS06
GHS06
GHS08
GHS08

H351 — Suspected of causing cancer

? — H360F — May damage fertility

H331 — Toxic if inhaled

H311 — Toxic in contact with skin

H301 — Toxic if swallowed

H372 — Causes damage to organs through prolonged or repeated exposure

H412 — Harmful to aquatic life with long lasting effects

Scientific literature

Related literature

9 articles · 4 open access · Sources: PubMed, OpenAlex, Semantic Scholar

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

📈 Publication timeline (number of articles: 9)

2007: number of articles 120072011: number of articles 12019: number of articles 12021: number of articles 12022: number of articles 120222023: number of articles 12024: number of articles 12025: number of articles 12026: number of articles 12026

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
NITROBENZENE · 98-95-3 · Nitrobenzol · Benzene, nitro- · Essence of mirbane · nitro-Benzene · Nitrobenzeen · Nitrobenzen · Mononitrobenzene · Essence of Myrbane · p-Nitrobenzene · RCRA waste number U169 · NCI-C60082 · E57JCN6SSY · CHEBI:27798
Data sources
Related molecules
📜 License & provenanceMolGod_License_1
COMPUTED — PubChem3D · 3D conformer computed by PubChem using OMEGA; not an experimental structure.
Model
Nitrobenzene · 98-95-3
InChIKey
LQNUZADURLCDLV-UHFFFAOYSA-N
License
CC BY-SA 4.0 International
Attribution
MolGod Scientific — Nitrobenzene (CAS 98-95-3)
License & provenance record
Nitrobenzene (CAS 98-95-3) →
MolGod molecule record
Nitrobenzene →
Source data
PubChem CID 7416 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL)
2870361de8b4cfe79bc80afb1c221882d795ce55ef5781a5b3f631224458783c
MD5 (STL)
fdf48768dc0d3207b1f553c85e519bc7
MolGod Identification Number
MG_852-145-492-77
Transformation
MolGod Scientific ball-and-stick mesh
Changes
Converted into a triangulated molecular mesh; atomic coordinates and connectivity unchanged.
Wikimedia Commons
STL · PNG
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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.23998164) · Wikimedia Commons
Included in datasets: Hugging Face · OSF project index
Source structure: PubChem (CID 7416)
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