Dimethyl (2-oxo-4-phenylbutyl)phosphonate

C₁₂H₁₇O₄PCAS 41162-19-0256.24 g/mol

Open in Covalent MOL file

Ketone Phosphonate

Properties

Molecular formula: C₁₂H₁₇O₄P
Molar mass: 256.24 g/mol
Exact mass: 256.0864 Da
logP: 2.67Crippen estimate
Polar surface area: 52.6 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 7

Hazards

Danger

H302+H332 Harmful if swallowed or if inhaled93.3% of notifiers
H302 Harmful if swallowed96.7% of notifiers
H315 Causes skin irritation96.7% of notifiers
H318 Causes serious eye damage96.7% of notifiers
H332 Harmful if inhaled96.7% of notifiers

Aggregated from 30 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P321, P330, P332+P317, P362+P364, P501

Identifiers

CAS number

41162-19-0

SMILES

COP(=O)(CC(=O)CCC1=CC=CC=C1)OC

InChIKey

ONYIBVIIOCEBIV-UHFFFAOYSA-N

InChI

InChI=1S/C12H17O4P/c1-15-17(14,16-2)10-12(13)9-8-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3

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Names and synonyms

1 names

Dimethyl(2-oxo-4-phenylbutyl)phosphonate

Work with Dimethyl (2-oxo-4-phenylbutyl)phosphonate

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

Dimethyl(3-phenoxy-2-oxopropyl)phosphonate40665-68-764 % similar Benzyl dimethyl phosphonoacetate57443-18-259 % similar Dimethyl P-(phenylmethyl)phosphonate773-47-756 % similar Dimethyl P-(2-oxoheptyl)phosphonate36969-89-853 % similar 1-Phenylhexan-3-one29898-25-750 % similar Dimethyl 3-(3-chlorophenoxy)-2-oxopropylphosphonate40665-94-949 % similar Methyl 3-phenylpropionate103-25-346 % similar Dimethyl [2-oxo-3-[3-(trifluoromethyl)phenoxy]propyl]phosphonate54094-19-846 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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