Methyl 3,5-dibromo-4-hydroxybenzoate

C₈H₆Br₂O₃CAS 41727-47-3309.94 g/mol

Open in Covalent MOL file

Aryl halide Ester Phenol

Properties

Molecular formula: C₈H₆Br₂O₃
Molar mass: 309.94 g/mol
Exact mass: 307.8684 Da
Melting point: 123–124 °C
logP: 2.70Crippen estimate
Polar surface area: 46.5 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.7% of notifiers

Aggregated from 44 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

41727-47-3

SMILES

COC(=O)c1cc(Br)c(O)c(Br)c1

InChIKey

NVGJGYZKXBLIKY-UHFFFAOYSA-N

InChI

InChI=1S/C8H6Br2O3/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,11H,1H3

Weigh it out

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

Names and synonyms

2 names

Benzoic acid, 3,5-dibromo-4-hydroxy-, methyl ester
3,5-Dibromo-4-hydroxybenzoic acid methyl ester

Work with Methyl 3,5-dibromo-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-bromo-4-hydroxybenzoate29415-97-269 % similar Methyl 3,5-dibromo-4-methylbenzoate74896-66-567 % similar Methyl syringate884-35-565 % similar Methyl gallate99-24-164 % similar Methyl 3,5-dichloro-4-hydroxybenzoate3337-59-560 % similar Methyl 4-bromo-3-hydroxybenzoate106291-80-959 % similar Methyl 3-bromo-4-methoxybenzoate35450-37-459 % similar Methyl 3,5-dibromobenzoate51329-15-859 % similar

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

Same formula

2,4-Dibromophenoxyacetic acid10129-78-9 3,5-Dibromo-2-methoxybenzoic acid13130-23-9 Methyl 3,5-dibromosalicylate21702-79-4 2,3-Dibromo-4-hydroxy-5-methoxybenzaldehyde2973-75-3 3,5-Dibromo-4-methoxybenzoic acid4073-35-2

Elsewhere

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