2-Chloro-4-nitrobenzoic acid

C₇H₄ClNO₄CAS 99-60-5201.56 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
Melting point: 140 °C
logP: 1.95Crippen estimate
Polar surface area: 80.4 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Hazards

Danger

H315 Causes skin irritation100% of notifiers
H318 Causes serious eye damage98.1% of notifiers
H335 May cause respiratory irritation98.1% of notifiers

Aggregated from 54 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+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

99-60-5

SMILES

O=C(O)c1ccc([N+](=O)[O-])cc1Cl

InChIKey

QAYNSPOKTRVZRC-UHFFFAOYSA-N

InChI

InChI=1S/C7H4ClNO4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3H,(H,10,11)

Weigh it out

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

Names and synonyms

3 names

Benzoic acid, 2-chloro-4-nitro-
NSC 150
4-Nitro-2-chlorobenzoic acid

Work with 2-Chloro-4-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

Aklomide3011-89-072 % similar 2,4-Dinitrobenzoic acid610-30-068 % similar 2-Amino-4-nitrobenzoic acid619-17-067 % similar 2-Hydroxy-4-nitrobenzoic acid619-19-267 % similar 2-Chloro-4-nitrobenzoyl chloride7073-36-167 % similar 2-Methyl-4-nitrobenzoic acid1975-51-565 % similar 2-Fluoro-4-nitrobenzoic acid403-24-765 % similar 2,5-Dinitrobenzoic acid610-28-664 % 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 4-Chloro-3-nitrobenzoic acid96-99-1

Elsewhere

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