3-Bromo-5-nitrobenzoic acid

C₇H₄BrNO₄CAS 6307-83-1246.02 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

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation85.7% of notifiers

Aggregated from 7 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

6307-83-1

SMILES

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

InChIKey

AXRKIZCFYZBBPX-UHFFFAOYSA-N

InChI

InChI=1S/C7H4BrNO4/c8-5-1-4(7(10)11)2-6(3-5)9(12)13/h1-3H,(H,10,11)

Weigh it out

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

Work with 3-Bromo-5-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

5-Nitroisophthalic acid618-88-278 % similar 3,5-Dinitrobenzoic acid99-34-378 % similar 3-Fluoro-5-nitrobenzoic acid14027-75-970 % similar 3-Amino-5-nitrobenzoic acid618-84-866 % similar 3-Carboxy-5-nitrophenylboronic acid101084-81-563 % similar 1-Bromo-3,5-dinitrobenzene18242-39-263 % similar 3-Nitro-5-(trifluoromethyl)benzoic acid328-80-363 % similar 3,5-Dibromonitro benzene6311-60-063 % 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 2-Bromo-4-nitrobenzoic acid16426-64-5 3-Bromo-2-hydroxy-5-nitrobenzaldehyde16789-84-7 2-Bromo-3-nitrobenzoic acid573-54-6 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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