2-Bromo-4-nitrobenzoic acid

C₇H₄BrNO₄CAS 16426-64-5246.02 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Nitro

Properties

Molecular formula: C₇H₄BrNO₄
Molar mass: 246.02 g/mol
Exact mass: 244.9324 Da
logP: 2.06Crippen estimate
Polar surface area: 80.4 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled20% of notifiers
H302 Harmful if swallowed20% of notifiers
H315 Causes skin irritation80% of notifiers
H319 Causes serious eye irritation80% of notifiers
H335 May cause respiratory irritation20% of notifiers
H341 Suspected of causing genetic defects20% of notifiers
H351 Suspected of causing cancer20% of notifiers
H361fd Suspected of damaging fertility; Suspected of damaging the unborn child20% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

16426-64-5

SMILES

C1=CC(=C(C=C1[N+](=O)[O-])Br)C(=O)O

InChIKey

CEXGTXNIIFSPSF-UHFFFAOYSA-N

InChI

InChI=1S/C7H4BrNO4/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.

Work with 2-Bromo-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

4-Nitrophthalic acid610-27-572 % similar 2,4-Dinitrobenzoic acid610-30-068 % similar 2-Amino-4-nitrobenzoic acid619-17-067 % similar 2-Hydroxy-4-nitrobenzoic acid619-19-267 % similar 4,4'-Dinitrodiphenic acid20246-81-566 % similar 2-Methyl-4-nitrobenzoic acid1975-51-565 % similar 2-Fluoro-4-nitrobenzoic acid403-24-765 % similar 2-Chloro-4-nitrobenzoic acid99-60-565 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Bromo-4-nitrobenzoic acid101420-81-9 4-Bromo-2,6-pyridinedicarboxylic Acid162102-81-0 3-Bromo-2-hydroxy-5-nitrobenzaldehyde16789-84-7 2-Bromo-3-nitrobenzoic acid573-54-6 3-Bromo-5-nitrobenzoic acid6307-83-1 4-Bromo-3-nitrobenzoic acid6319-40-0 5-Bromo-2-nitro-benzoic acid6950-43-2 2-Bromo-5-nitrobenzoic acid943-14-6

Elsewhere

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