2-Bromo-3,5-dinitrobenzoic acid

C₇H₃BrN₂O₆CAS 116529-60-3291.01 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Nitro

Properties

Molecular formula: C₇H₃BrN₂O₆
Molar mass: 291.01 g/mol
Exact mass: 289.9174 Da
Melting point: 213 °C
logP: 1.96Crippen estimate
Polar surface area: 123.6 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 3

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the 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

116529-60-3

SMILES

O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Br

InChIKey

BBKJKUFARRJPRP-UHFFFAOYSA-N

InChI

InChI=1S/C7H3BrN2O6/c8-6-4(7(11)12)1-3(9(13)14)2-5(6)10(15)16/h1-2H,(H,11,12)

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Names and synonyms

1 names

Benzoic acid, 2-bromo-3,5-dinitro-

Work with 2-Bromo-3,5-dinitrobenzoic 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

3,5-Dinitrosalicylic acid609-99-468 % similar 2-Chloro-3,5-dinitrobenzoic acid2497-91-866 % similar 2-Methyl-3,5-dinitrobenzoic acid28169-46-266 % similar 2,4,6-Trinitrobenzoic acid129-66-865 % similar 2-Bromo-3-nitrobenzoic acid573-54-663 % similar 5-Nitro-1,2,3-benzenetricarboxylic acid3807-81-663 % similar 2,5-Dinitrobenzoic acid610-28-663 % similar 2,4-Dinitrobenzoic acid610-30-063 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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