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Molecule record

NITROBENZENE

C6H5NO2

123.11 g/mol

2D structure for NITROBENZENE

Molecular properties

Formula
C6H5NO2
Molar mass
123.11 g·mol−1
Exact mass
123.0320 Da
5
0
2
45.80 Ų
1.9 (PubChem computed XLogP3-AA descriptor)
CAS
98-95-3
PubChem CID
7416

Interactions

Polarity
Often polar; exact polarity depends on size, substitution, and ionization state.
Acid-base behavior
Review ionizable groups and pKa data where available; ChemForge does not infer definitive acid-base state from identity alone.
Intermolecular forces
Assess dispersion, dipole interactions, hydrogen bonding, and ionic character from the functional groups shown.

Functional groups

Alkene
Aromatic ring
Nitro compound
Phenol

Physical properties

PropertyValueConditionsSource
Logp1.9PubChem computed XLogP3-AA descriptorPubChem(link only)

Common names and synonyms

  • 202-716-0
  • 98-95-3
  • Benzene, nitro-
  • CHEBI:27798
  • DTXCID30964
  • DTXSID3020964
  • E57JCN6SSY
  • Essence of Myrbane
Show all 22 synonyms
  • Essence of mirbane
  • Mononitrobenzene
  • NCI-C60082
  • NSC 9573
  • NSC-9573
  • NSC9573
  • Nitrobenzeen
  • Nitrobenzen
  • Nitrobenzol
  • RCRA waste number U169
  • RefChem:6471
  • nitro-Benzene
  • p-Nitrobenzene
  • p-Nitrophenyl radical

Structure identifiers

Canonical SMILES
C1=CC=C(C=C1)[N+](=O)[O-]
Isomeric SMILES
C1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H
InChIKey
LQNUZADURLCDLV-UHFFFAOYSA-N
PubChem CID
7416

Spectroscopy

Tabs appear only for spectra stored with clear provenance.

Open library

IR spectrum

ChemArche Original Educational Content(redistributable)

Simulated FTIR trace

Predicted FTIR / %T

4 cm-1 resolution / deterministic instrument profile

Hover for cursor
4000350030002500200015001000500100500wavenumber (cm−1)transmittance (%)

Peak assignments

3350 cm−1broad O-H (simulated)
1645 cm−1C=C alkene (simulated)
3030 cm−1aromatic C-H (simulated)
1600 cm−1aromatic C=C (simulated)
1520 cm−1NO2 asymmetric stretch (simulated)
2960 cm−1sp3 C-H (simulated)

Simulated NMR

On-demand educational prediction for NITROBENZENE; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for NITROBENZENE; not experimental data.

Sources

Molecule identity

Retrieved 8/7/2026. Reuse status is summarized by the badge; open the source for full details.

PubChem(link only)

simulated IR

ChemForge original educational simulation.

ChemArche Original Educational Content(redistributable)
Open source record