4-Nitrochlorobenzene
Properties
- Molecular formula
- C6H4ClNO2
- Molar mass
- 157.55 g/mol
- Exact mass
- 156.9931 Da
- Density
- 1.52 g/mL
- Melting point
- 82–84 °C
- Boiling point
- 242 °C
- Flash point
- 127.2 °C (closed cup)
- Water solubility
- 225 mg/L (20 °C)
- logP
- 2.25Crippen 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
- H341 Suspected of causing genetic defectsGerm cell mutagenicity
- H351 Suspected of causing cancerCarcinogenicity
- H373 ** May causes damage to organs through prolonged or repeated exposureSpecific target organ toxicity, repeated exposure
- H411 Toxic to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard
Harmonised EU classification (CLP Annex VI, index 610-005-00-5), 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, P391, P403+P233, P405, P501
Identifiers
CAS number
100-00-5SMILES
O=[N+]([O-])c1ccc(Cl)cc1InChIKey
CZGCEKJOLUNIFY-UHFFFAOYSA-NInChI
InChI=1S/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4HWeigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
12 names
- Benzene, 1-chloro-4-nitro-
- 1-Chloro-4-nitrobenzene
- p-Chloronitrobenzene
- 4-Chloro-1-nitrobenzene
- p-Nitrochlorobenzene
- PNCB
- p-Nitrophenyl chloride
- 4-Chloronitrobenzene
- 4-Nitro-1-chlorobenzene
- 1-Nitro-4-chlorobenzene
- 4-Nitrophenyl chloride
- NSC 9792
Safety data sheets
One stored sheet lists this compound in section 3, matched by the CAS number 100-00-5. Each row opens the sheet with its composition and PDF.
Work with 4-Nitrochlorobenzene
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
Similar compounds
4-Chloro-4'-nitrodiphenyl sulfide21969-11-978 % similar
4-Chloro-4′-nitrobenzophenone7497-60-172 % similar
1,4-Dinitrobenzene100-25-471 % similar
4,4'-Dinitro-1,1'-biphenyl1528-74-163 % similar
4-Nitro-N,N-bis(4-nitrophenyl)benzenamine20440-93-162 % similar
3,5-Dichloronitrobenzene618-62-262 % similar
1,2-Bis(4-nitrophenyl)ethane736-30-158 % similar
5-Chloro-2-nitropyridine52092-47-457 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds