chempirical

1-(Phenylmethyl) 3-boronobenzoate

C14H13BO4CAS 380430-52-4256.06 g/mol

Open in Covalent MOL file
OOBOHHO
Boronic acidEster

Properties

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

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

2 names
  • Benzoic acid, 3-borono-, 1-(phenylmethyl) ester
  • 3-(Benzyloxycarbonyl)phenylboronic acid

Work with 1-(Phenylmethyl) 3-boronobenzoate

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

1-Propyl 3-boronobenzoate850568-78-464 % similar 1-(1,1-Dimethylethyl) 3-boronobenzoate220210-56-056 % similar 1-(1-Methylethyl) 3-boronobenzoate342002-80-656 % similar 3-Benzyloxyphenylboronic acid156682-54-153 % similar Benzyl 4-hydroxybenzoate94-18-853 % similar Benzyl nicotinate94-44-051 % similar 3-Carboxyphenylboronic acid25487-66-550 % similar Benzyl phthalate523-31-950 % similar

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

Elsewhere

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