5-Chloro-2-nitrobenzoic acid

C₇H₄ClNO₄CAS 2516-95-2201.56 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: 138–140 °C
logP: 1.95Crippen estimate
Polar surface area: 80.4 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Hazards

Danger

H302 Harmful if swallowed82.4% of notifiers
H315 Causes skin irritation100% of notifiers
H318 Causes serious eye damage82.4% of notifiers
H319 Causes serious eye irritation17.6% of notifiers
H335 May cause respiratory irritation98% of notifiers
H400 Very toxic to aquatic life82.4% of notifiers

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

Precautionary statements

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

2516-95-2

SMILES

O=C(O)c1cc(Cl)ccc1[N+](=O)[O-]

InChIKey

ZKUYSJHXBFFGPU-UHFFFAOYSA-N

InChI

InChI=1S/C7H4ClNO4/c8-4-1-2-6(9(12)13)5(3-4)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

5 names

Benzoic acid, 5-chloro-2-nitro-
2-Nitro-5-chlorobenzoic acid
3-Chloro-6-nitrobenzoic acid
6-Nitro-3-chlorobenzoic acid
NSC 59735

Work with 5-Chloro-2-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

2,5-Dinitrobenzoic acid610-28-668 % similar 2,5-Dichloro-3-nitrobenzoic acid88-86-868 % similar 5-Hydroxy-2-nitrobenzoic acid610-37-767 % similar 5-Chloro-2-hydroxy-3-nitrobenzoic acid7195-78-066 % similar 5-Amino-2-nitrobenzoic acid13280-60-965 % similar 5-Methyl-2-nitrobenzoic acid3113-72-265 % similar 5-Fluoro-2-nitrobenzoic acid320-98-965 % similar 5-Chloro-2-nitrobenzamide40763-96-065 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

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 4-Nitrophenyl chloroformate7693-46-1

Elsewhere

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