4-(Bromomethyl)phenylboronic acid

C₇H₈BBrO₂CAS 68162-47-0214.85 g/mol

Open in Covalent MOL file

Alkyl halide Boronic acid

Properties

Molecular formula: C₇H₈BBrO₂
Molar mass: 214.85 g/mol
Exact mass: 213.9801 Da
logP: 0.26Crippen estimate
Polar surface area: 40.5 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 2

Hazards

Danger

H302 Harmful if swallowed89.1% of notifiers
H314 Causes severe skin burns and eye damage10.9% of notifiers
H315 Causes skin irritation89.1% of notifiers
H319 Causes serious eye irritation89.1% of notifiers
H335 May cause respiratory irritation89.1% of notifiers

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

68162-47-0

SMILES

B(C1=CC=C(C=C1)CBr)(O)O

InChIKey

PDNOURKEZJZJNZ-UHFFFAOYSA-N

InChI

InChI=1S/C7H8BBrO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,10-11H,5H2

Weigh it out

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

Work with 4-(Bromomethyl)phenylboronic 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

4-(Hydroxymethyl)benzeneboronic acid59016-93-258 % similar 1,4-Benzenediboronic acid4612-26-457 % similar 1,4-Bis(bromomethyl)benzene623-24-557 % similar (4-Ethylphenyl)boronic acid63139-21-956 % similar (4-Propylphenyl)boronic acid134150-01-954 % similar 4-Butylphenylboronic acid145240-28-450 % similar (4-Isobutylphenyl)boronic acid153624-38-550 % similar 4,4'-Biphenyldiboronic acid4151-80-850 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-(Bromomethyl)phenylboronic acid51323-43-4 [2-(Bromomethyl)phenyl]boronic acid91983-14-1

Elsewhere

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