3-Bromobenzene-1,2-diol

C₆H₅BrO₂CAS 14381-51-2189.01 g/mol

Open in Covalent MOL file

Aryl halide Phenol

Properties

Molecular formula: C₆H₅BrO₂
Molar mass: 189.01 g/mol
Exact mass: 187.9473 Da
logP: 1.86Crippen estimate
Polar surface area: 40.5 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 0

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

14381-51-2

SMILES

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

InChIKey

JPBDMIWPTFDFEU-UHFFFAOYSA-N

InChI

InChI=1S/C6H5BrO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H

Weigh it out

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

Names and synonyms

1 names

1,2-Benzenediol, 3-bromo-

Work with 3-Bromobenzene-1,2-diol

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

2,6-Dibromophenol608-33-370 % similar Pyrogallol87-66-165 % similar 2-Bromophenol95-56-759 % similar 3-Bromo-2-chlorophenol863870-87-556 % similar 2-Amino-3-bromophenol116435-77-954 % similar 2-Bromo-6-methylphenol13319-71-654 % similar 3-Bromo-2-fluorophenol156682-53-054 % similar 2-Bromo-6-fluorophenol2040-89-354 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Bromoresorcinol106120-04-1 4-Bromocatechol17345-77-6 2-Bromo-1,4-benzenediol583-69-7 4-Bromoresorcinol6626-15-9 2-Bromoresorcinol6751-75-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook