chempirical

Benzylboronic acid

C7H9BO2CAS 4463-42-7135.96 g/mol

Open in Covalent MOL file
BOHHO
Boronic acid

Properties

Molecular formula
C7H9BO2
Molar mass
135.96 g/mol
Exact mass
136.0696 Da
logP
0.24Crippen estimate
Polar surface area
40.5 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from the 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
4463-42-7
SMILES
B(CC1=CC=CC=C1)(O)O
InChIKey
HBWDWGMBZIFBQE-UHFFFAOYSA-N
InChI
InChI=1S/C7H9BO2/c9-8(10)6-7-4-2-1-3-5-7/h1-5,9-10H,6H2

Weigh it out

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

Work with Benzylboronic 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

Phenylethane boronic acid34420-17-261 % similar Bibenzyl103-29-745 % similar Benzyl alcohol100-51-643 % similar Diphenylmethane101-81-543 % similar 1,3-Diphenylpropane1081-75-043 % similar 2-Phenylethyl bromide103-63-942 % similar Phenethyl alcohol60-12-842 % similar Benzenepropanol122-97-440 % similar

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

Same formula

2-Methylphenylboronic acid16419-60-6 3-Methylphenylboronic acid17933-03-8 Tolylboronic acid5720-05-8

Elsewhere

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