4-Chloro-3-nitrobenzoic acid

C₇H₄ClNO₄CAS 96-99-1201.56 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Nitro

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 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

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-Chloro-3,5-dinitrobenzoic acid118-97-868 % similar 3-Bromo-4-nitrobenzoic acid101420-81-967 % similar 4-Amino-3-nitrobenzoic acid1588-83-667 % similar 4-Chloro-3-nitrobenzamide16588-06-067 % 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 2-Chloro-3-nitrobenzoic acid3970-35-2 3-Chloro-2-nitrobenzoic acid4771-47-5 2-Chloro-6-nitrobenzoic acid5344-49-0 4-Chloro-2-nitrobenzoic acid6280-88-2 4-Nitrophenyl chloroformate7693-46-1 2-Chloro-4-nitrobenzoic acid99-60-5

Elsewhere

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