Methyl 3-bromo-4-hydroxybenzoate

C₈H₇BrO₃CAS 29415-97-2231.04 g/mol

Open in Covalent MOL file

Aryl halide Ester Phenol

Properties

Molecular formula: C₈H₇BrO₃
Molar mass: 231.04 g/mol
Exact mass: 229.9579 Da
logP: 1.94Crippen estimate
Polar surface area: 46.5 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed16.7% of notifiers
H302 Harmful if swallowed16.7% of notifiers
H315 Causes skin irritation83.3% of notifiers
H319 Causes serious eye irritation83.3% of notifiers
H335 May cause respiratory irritation83.3% of notifiers

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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

29415-97-2

SMILES

COC(=O)C1=CC(=C(C=C1)O)Br

InChIKey

RKUNSPWAQIUGEZ-UHFFFAOYSA-N

InChI

InChI=1S/C8H7BrO3/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,10H,1H3

Weigh it out

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

Work with Methyl 3-bromo-4-hydroxybenzoate

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

Methyl 3,4-dihydroxybenzoate2150-43-873 % similar Methyl 3,5-dibromo-4-hydroxybenzoate41727-47-369 % similar Methyl 3-chloro-4-hydroxybenzoate3964-57-668 % similar 1,4-Dimethyl 2-bromo-1,4-benzenedicarboxylate18643-86-267 % similar 4-Hydroxyisophthalic acid dimethyl ester5985-24-067 % similar Methyl 3-bromo-4-methylbenzoate104901-43-165 % similar 3-Bromo-4-iodobenzoic acid methyl ester249647-24-365 % similar Methyl 4-amino-3-bromobenzoate106896-49-563 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Methyl 4-bromo-3-hydroxybenzoate106291-80-9 3-Bromo-5-methoxybenzoic acid157893-14-6 2-(4-Bromophenoxy)acetic acid1878-91-7 O-Bromophenoxyacetic acid1879-56-7 Methyl 5-bromo-3-hydroxybenzoate192810-12-1 6-Bromo-2-hydroxy-3-methoxybenzaldehyde20035-41-0 2-Bromo-5-methoxybenzoic acid22921-68-2 5-Bromo-2-methoxybenzoic acid2476-35-9

Elsewhere

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