2-Methylbenzylphosphonic acid

C₈H₁₁O₃PCAS 18896-56-5186.15 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₈H₁₁O₃P
Molar mass: 186.15 g/mol
Exact mass: 186.0446 Da
logP: 1.67Crippen estimate
Polar surface area: 57.5 Å²
H-bond donors / acceptors: 2 / 1
Rotatable bonds: 2

Hazards

Danger

H314 Causes severe skin burns and eye damage100% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, P501

Identifiers

CAS number

18896-56-5

SMILES

CC1=CC=CC=C1CP(=O)(O)O

InChIKey

LGLVXZBJGHANDM-UHFFFAOYSA-N

InChI

InChI=1S/C8H11O3P/c1-7-4-2-3-5-8(7)6-12(9,10)11/h2-5H,6H2,1H3,(H2,9,10,11)

Weigh it out

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

Work with 2-Methylbenzylphosphonic 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

Diethyl P-[(2-methylphenyl)methyl]phosphonate62778-16-953 % similar Benzylphosphonic acid6881-57-852 % similar 2-Methylbenzyl alcohol89-95-248 % similar 2-(2-Methylphenyl)ethanol19819-98-845 % similar 1-Ethyl-2-methylbenzene611-14-345 % similar (2-Methylphenyl)acetic acid644-36-044 % similar 2-Methylbenzyl chloride552-45-444 % similar 2-Methylbenzyl bromide89-92-944 % similar

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

Same formula

Dimethyl P-phenylphosphonate2240-41-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook