Diethyl 4-chlorobenzylphosphonate

C₁₁H₁₆ClO₃PCAS 39225-17-7262.67 g/mol

Open in Covalent MOL file

Aryl halide Phosphonate

Properties

Molecular formula: C₁₁H₁₆ClO₃P
Molar mass: 262.67 g/mol
Exact mass: 262.0526 Da
Boiling point: 180 °C (at 3 Torr)
logP: 4.11Crippen estimate
Polar surface area: 35.5 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 6

Hazards

Warning

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

Aggregated from 5 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

39225-17-7

SMILES

CCOP(=O)(Cc1ccc(Cl)cc1)OCC

InChIKey

BVQPVBZRJSFOEZ-UHFFFAOYSA-N

InChI

InChI=1S/C11H16ClO3P/c1-3-14-16(13,15-4-2)9-10-5-7-11(12)8-6-10/h5-8H,3-4,9H2,1-2H3

Weigh it out

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

Names and synonyms

10 names

Diethyl P-[(4-chlorophenyl)methyl]phosphonate
Phosphonic acid, P-[(4-chlorophenyl)methyl]-, diethyl ester
Phosphonic acid, [(4-chlorophenyl)methyl]-, diethyl ester
p-(Chlorobenzyl)phosphonic acid diethyl ester
Diethyl (p-chlorobenzyl)phosphonate
Diethyl (4-chlorobenzyl)phosphonate
[(4-Chlorophenyl)methyl]phosphonic acid diethyl ester
4-(Chlorobenzyl)phosphonic acid diethyl ester
NSC 202843
1-Chloro-4-(diethoxyphosphorylmethyl)benzene

Work with Diethyl 4-chlorobenzylphosphonate

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

P,P,P′,P′-Tetraethyl P,P′-[1,4-phenylenebis(methylene)]bis[phosphonate]4546-04-779 % similar Tetraethyl ((1,1'-biphenyl)-4,4'-diylbis(methylene))bis(phosphonate)17919-34-572 % similar Diethyl P-(phenylmethyl)phosphonate1080-32-669 % similar Diethyl P-[(4-methylphenyl)methyl]phosphonate3762-25-268 % similar Diethyl (4-aminobenzyl)phosphonate20074-79-766 % similar Diethyl P-((4-bromophenyl)methyl)phosphonate38186-51-566 % similar Diethyl P-[(4-fluorophenyl)methyl]phosphonate63909-58-066 % similar Diethyl P-((4-methoxyphenyl)methyl)phosphonate1145-93-364 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook