Nitrobenzene
Properties
- Molecular formula
- C6H5NO2
- Molar mass
- 123.11 g/mol
- Exact mass
- 123.0320 Da
- Density
- 1.2037 g/mL (at 20 °C)
- Melting point
- 5.7 °C
- Boiling point
- 210.8 °C
- pKa
- 3.98 (0 °C)
- Flash point
- 87.8 °C (closed cup)
- Water solubility
- 2 g/L
- logP
- 1.59Crippen estimate
- Polar surface area
- 43.1 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 1
Hazards
Danger
- H301 Toxic if swallowedAcute toxicity, oral
- H311 Toxic in contact with skinAcute toxicity, dermal
- H331 Toxic if inhaledAcute toxicity, inhalation
- H351 Suspected of causing cancerCarcinogenicity
- H360F May damage fertilityReproductive toxicity
- H372 Causes damage to organs through prolonged or repeated exposureSpecific target organ toxicity, repeated exposure
- H412 Harmful to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard
Harmonised EU classification (CLP Annex VI, index 609-003-00-7), via PubChem.
Precautionary statements
P203, P260, P261, P262, P264, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P316, P318, P319, P321, P330, P361+P364, P403+P233, P405, P501
Identifiers
CAS number
98-95-3SMILES
O=[N+]([O-])c1ccccc1InChIKey
LQNUZADURLCDLV-UHFFFAOYSA-NInChI
InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5HWeigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
9 names
- Benzene, nitro-
- Essence of mirbane
- Essence of myrbane
- Mirbane oil
- Nitrobenzol
- Oil of mirbane
- Oil of myrbane
- NSC 9573
- 1-Nitrobenzene
Safety data sheets
One stored sheet lists this compound in section 3, matched by the CAS number 98-95-3. Each row opens the sheet with its composition and PDF.
Work with Nitrobenzene
Predict the NMR spectrum1H and 13C shifts with multiplicities
Make a solutionWhat to weigh for any molarity and volume
Check drug-likenessLipinski, Veber and lead-likeness
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Stereoisomers, salts and isotopologues
The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.
Similar compounds
4-Nitro-1,1'-biphenyl92-93-374 % similar
1,4-Dinitrobenzene100-25-474 % similar
1,3-Dinitrobenzene99-65-068 % similar
3-Nitrobiphenyl2113-58-865 % similar
4-Nitrotriphenylamine4316-57-865 % similar
1-Nitro-4-phenoxybenzene620-88-265 % similar
4-Nitrodiphenylamine836-30-665 % similar
4-Nitrophenyl phenyl sulfide952-97-665 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.