chempirical

Benzylphosphonic acid

C7H9O3PCAS 6881-57-8172.12 g/mol

Open in Covalent MOL file
OPHOHO
Phosphonate

Properties

Molecular formula
C7H9O3P
Molar mass
172.12 g/mol
Exact mass
172.0289 Da
Melting point
165 °C
logP
1.36Crippen estimate
Polar surface area
57.5 Ų
H-bond donors / acceptors
2 / 1
Rotatable bonds
2

Identifiers

CAS number
6881-57-8
SMILES
O=P(O)(O)Cc1ccccc1
InChIKey
OGBVRMYSNSKIEF-UHFFFAOYSA-N
InChI
InChI=1S/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)

Weigh it out

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

Names and synonyms

6 names
  • Phosphonic acid, P-(phenylmethyl)-
  • Phosphonic acid, benzyl-
  • Phosphonic acid, (phenylmethyl)-
  • P-(Phenylmethyl)phosphonic acid
  • α-Toluenephosphonic acid
  • Phenylmethanephosphonic acid

Work with Benzylphosphonic 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

Dibenzyl phosphate1623-08-145 % similar Dimethyl P-(phenylmethyl)phosphonate773-47-745 % similar Diethyl P-(phenylmethyl)phosphonate1080-32-644 % similar Benzyl formate104-57-440 % similar Phenylphosphonic acid1571-33-139 % similar Diphenylphosphinic acid1707-03-539 % similar Dibenzyl sulfoxide621-08-939 % similar Bibenzyl103-29-739 % similar

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

Same formula

P-(Hydroxymethyl)-P-phenylphosphinic acid61451-78-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook