2-Chloro-6-nitrobenzoic acid

C₇H₄ClNO₄CAS 5344-49-0201.56 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: 184–185 °C
logP: 1.95Crippen estimate
Polar surface area: 80.4 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed86.7% of notifiers
H315 Causes skin irritation15.6% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation15.6% of notifiers

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

5344-49-0

SMILES

O=C(O)c1c(Cl)cccc1[N+](=O)[O-]

InChIKey

JYHOMEFOTKWQPN-UHFFFAOYSA-N

InChI

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

3 names

Benzoic acid, 2-chloro-6-nitro-
1-Chloro-2-carboxy-3-nitrobenzene
NSC 1123

Work with 2-Chloro-6-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-Nitrophthalic acid603-11-270 % similar 2-Methyl-6-nitrobenzoic acid13506-76-867 % similar 2-Fluoro-6-nitrobenzoic acid385-02-467 % similar 2-Amino-6-nitro-benzoic acid50573-74-567 % similar 4-Chloro-3-nitrobenzoic acid96-99-164 % similar 2,6-Dichlorobenzoic acid50-30-661 % similar 2,4,6-Trinitrobenzoic acid129-66-859 % similar 2-Methyl-3-nitrobenzoic acid1975-50-459 % 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 4-Chloro-2-nitrobenzoic acid6280-88-2 4-Nitrophenyl chloroformate7693-46-1

Elsewhere

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