4-Bromo-2-nitrobenzoic acid

C₇H₄BrNO₄CAS 99277-71-1246.02 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

H302 Harmful if swallowed85.1% of notifiers
H315 Causes skin irritation97.9% of notifiers
H317 May cause an allergic skin reaction83% of notifiers
H319 Causes serious eye irritation97.9% of notifiers
H335 May cause respiratory irritation95.7% of notifiers
H400 Very toxic to aquatic life83% of notifiers

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

99277-71-1

SMILES

C1=CC(=C(C=C1Br)[N+](=O)[O-])C(=O)O

InChIKey

ZIRHHEZLJGORGU-UHFFFAOYSA-N

InChI

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

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 11.50 (br s, 1H), 8.67 (d, J = 1.6 Hz, 1H), 8.39 (d, J = 7.7 Hz, 1H), 8.10 (dd, J = 7.7, 1.6 Hz, 1H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 172.7, 151.8, 137.7, 133.1, 129.1, 126.4, 124.2.

[M + H]+

[M + H]+ Calcd for C7H5BrNO4 245.9396

[M + Na]+

[M + Na]+ Calcd for C7H4BrNNaO4 267.9216

[M − H]−

[M − H]− Calcd for C7H3BrNO4 243.9251

Elemental analysis

Anal. Calcd for C7H4BrNO4: C, 34.18; H, 1.64; N, 5.69.

Weigh it out

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

Work with 4-Bromo-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

Nitroterephthalic acid610-29-773 % similar 2,4-Dinitrobenzoic acid610-30-068 % similar 4-Fluoro-2-nitrobenzoic acid394-01-467 % similar 4-Amino-2-nitrobenzoic acid610-36-665 % similar 4-Chloro-2-nitrobenzoic acid6280-88-265 % similar 5-Bromo-2-methyl-3-nitrobenzoic acid107650-20-464 % similar 2-Nitrobenzoic acid552-16-961 % similar 2-Nitro-4-trifluoromethylbenzoic acid320-94-560 % 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 3-Bromo-5-nitrobenzoic acid6307-83-1 4-Bromo-3-nitrobenzoic acid6319-40-0 5-Bromo-2-nitro-benzoic acid6950-43-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook