3-Benzyloxy-phenylboronic acid

C₁₃H₁₃BO₃CAS 156682-54-1228.05 g/mol

Open in Covalent MOL file

Boronic acid Ether

Properties

Molecular formula: C₁₃H₁₃BO₃
Molar mass: 228.05 g/mol
Exact mass: 228.0958 Da
logP: 0.95Crippen estimate
Polar surface area: 49.7 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 4

Hazards

Warning

H302 Harmful if swallowed11.1% of notifiers
H312 Harmful in contact with skin11.1% of notifiers
H315 Causes skin irritation88.9% of notifiers
H319 Causes serious eye irritation88.9% of notifiers
H332 Harmful if inhaled11.1% of notifiers
H335 May cause respiratory irritation77.8% of notifiers

Aggregated from 9 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

156682-54-1

SMILES

OB(O)c1cccc(OCc2ccccc2)c1

InChIKey

WIJNYNBSPQMJGO-UHFFFAOYSA-N

InChI

InChI=1S/C13H13BO3/c15-14(16)12-7-4-8-13(9-12)17-10-11-5-2-1-3-6-11/h1-9,15-16H,10H2

Weigh it out

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

Names and synonyms

7 names

3-Benzyloxyphenylboronic acid
Boronic acid, B-[3-(phenylmethoxy)phenyl]-
Boronic acid, [3-(phenylmethoxy)phenyl]-
B-[3-(Phenylmethoxy)phenyl]boronic acid
3-Benzyloxybenzeneboronic acid
[3-[(Phenylmethyl)oxy]phenyl]boronic acid
(3-Phenylmethoxyphenyl)boronic acid

Work with 3-Benzyloxy-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

B-[3-Fluoro-5-(phenylmethoxy)phenyl]boronic acid850589-56-966 % similar 1,3-Dibenzyloxybenzene3769-42-465 % similar 3-Ethoxybenzeneboronic acid90555-66-161 % similar 4-Benzyloxy-3-chlorophenylboronic acid845551-44-260 % similar 3-(Phenylmethoxy)benzenemethanol1700-30-758 % similar Benzyl 3-hydroxyphenyl ether3769-41-358 % similar 3-Propoxyphenylboronic acid149557-18-658 % similar 4-Benzyloxy-3-fluorophenylboronic Acid133057-83-756 % similar

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

Same formula

4-Benzyloxy-phenylboronic acid146631-00-7 2-Benzyloxyphenylboronic acid190661-29-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook