3-(Benzyloxycarbonyl)phenylboronic Acid (contains varying amounts of Anhydride)

C₁₄H₁₃BO₄CAS 380430-52-4256.06 g/mol

Open in Covalent MOL file

Boronic acid Ester

Properties

Molecular formula: C₁₄H₁₃BO₄
Molar mass: 256.06 g/mol
Exact mass: 256.0907 Da
logP: 0.72Crippen estimate
Polar surface area: 66.8 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 4

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers

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

Precautionary statements

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364

Identifiers

CAS number

380430-52-4

SMILES

O=C(OCc1ccccc1)c1cccc(B(O)O)c1

InChIKey

JJEBLYAGYRLJRG-UHFFFAOYSA-N

InChI

InChI=1S/C14H13BO4/c16-14(19-10-11-5-2-1-3-6-11)12-7-4-8-13(9-12)15(17)18/h1-9,17-18H,10H2

Weigh it out

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

Names and synonyms

3 names

1-(Phenylmethyl) 3-boronobenzoate
Benzoic acid, 3-borono-, 1-(phenylmethyl) ester
3-(Benzyloxycarbonyl)phenylboronic acid

Work with 3-(Benzyloxycarbonyl)phenylboronic Acid (contains varying amounts of Anhydride)

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

(3-Ethoxycarbonylphenyl)boronic acid4334-87-667 % similar 1-Propyl 3-boronobenzoate850568-78-464 % similar Benzyl benzoate120-51-462 % similar 3-Benzyloxycarbonyl-5-nitrophenylboronic acid380430-62-662 % similar 3-(Methoxycarbonyl)benzeneboronic acid99769-19-460 % similar 3-(N-Benzylaminocarbonyl)phenylboronic acid625470-96-457 % similar 1-(1,1-Dimethylethyl) 3-boronobenzoate220210-56-056 % similar 1-(1-Methylethyl) 3-boronobenzoate342002-80-656 % similar

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

Same formula

4-Benzyloxy-2-formylphenylboronic acid139962-97-3 (4-Benzyloxycarbonylphenyl)boronic acid184000-11-1

Elsewhere

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