chempirical

1-Propyl 3-boronobenzoate

C10H13BO4CAS 850568-78-4208.02 g/mol

Open in Covalent MOL file
OOBHOOH
Boronic acidEster

Properties

Molecular formula
C10H13BO4
Molar mass
208.02 g/mol
Exact mass
208.0907 Da
logP
-0.07Crippen estimate
Polar surface area
66.8 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
4

Identifiers

CAS number
850568-78-4
SMILES
CCCOC(=O)c1cccc(B(O)O)c1
InChIKey
BSCFVVVAJINDLA-UHFFFAOYSA-N
InChI
InChI=1S/C10H13BO4/c1-2-6-15-10(12)8-4-3-5-9(7-8)11(13)14/h3-5,7,13-14H,2,6H2,1H3

Weigh it out

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

Names and synonyms

7 names
  • Benzoic acid, 3-borono-, 1-propyl ester
  • 3-(Propoxycarbonyl)benzeneboronic acid
  • 3-(n-Propoxycarbonyl)phenylboronic acid
  • 3-(n-Propoxycarbonyl)benzeneboronic acid
  • [3-[Oxo(propoxy)methyl]phenyl]boronic acid
  • Propyl 3-boronobenzoate
  • (3-(Propoxycarbonyl)phenyl)boronic acid

Work with 1-Propyl 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-(Phenylmethyl) 3-boronobenzoate380430-52-464 % similar 1-(1,1-Dimethylethyl) 3-boronobenzoate220210-56-059 % similar Propyl benzoate2315-68-659 % similar Propylparaben94-13-351 % similar 3-Carboxyphenylboronic acid25487-66-550 % similar 4-(Ethoxycarbonyl)phenylboronic acid4334-88-750 % similar Propyl gallate121-79-949 % similar Butyl benzoate136-60-749 % similar

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

Same formula

1-(1-Methylethyl) 3-boronobenzoate342002-80-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook