4-Chloro-3-nitrobenzoic acid

C7H4ClNO4CAS 96-99-1201.56 g/mol

Open in Covalent MOL file
OHOClN+OO−
Aryl halideCarboxylic acidNitro

Properties

Molecular formula
C7H4ClNO4
Molar mass
201.56 g/mol
Exact mass
200.9829 Da
Density
1.69 g/mL
Melting point
182.8 °C
logP
1.95Crippen estimate
Polar surface area
80.4 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 51 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
96-99-1
SMILES
O=C(O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey
DFXQXFGFOLXAPO-UHFFFAOYSA-N
InChI
InChI=1S/C7H4ClNO4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3H,(H,10,11)

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

4 names
  • Benzoic acid, 4-chloro-3-nitro-
  • 3-Nitro-4-chlorobenzoic acid
  • 6-Chloro-3-carboxynitrobenzene
  • NSC 8440

Work with 4-Chloro-3-nitrobenzoic acid

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3,4-Dinitrobenzoic acid528-45-074 % similar Nitroterephthalic acid610-29-770 % similar 2-(4-Chloro-3-nitrobenzoyl)benzoic acid85-54-170 % similar 4-Hydroxy-3-nitrobenzoic acid616-82-068 % similar 4-Bromo-3-nitrobenzoic acid6319-40-068 % similar 4-Chloro-3,5-dinitrobenzoic acid118-97-868 % similar 3-Bromo-4-nitrobenzoic acid101420-81-967 % similar 4-Amino-3-nitrobenzoic acid1588-83-667 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Chloro-2-nitrobenzoic acid2516-95-2 2-Chloro-5-nitrobenzoic acid2516-96-3 3-Chloro-4-nitrobenzoic acid39608-47-4 2-Chloro-3-nitrobenzoic acid3970-35-2 4-Chloro-2,6-pyridinedicarboxylic Acid4722-94-5 3-Chloro-2-nitrobenzoic acid4771-47-5 2-Chloro-6-nitrobenzoic acid5344-49-0 4-Chloro-2-nitrobenzoic acid6280-88-2

Elsewhere

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