chempirical

Dimethyl [2-oxo-3-[3-(trifluoromethyl)phenoxy]propyl]phosphonate

C12H14F3O5PCAS 54094-19-8326.21 g/mol

Open in Covalent MOL file
OPOOOFFFO
Alkyl halideEtherKetonePhosphonate

Properties

Molecular formula
C12H14F3O5P
Molar mass
326.21 g/mol
Exact mass
326.0531 Da
logP
3.14Crippen estimate
Polar surface area
61.8 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
7

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
54094-19-8
SMILES
COP(=O)(CC(=O)COC1=CC=CC(=C1)C(F)(F)F)OC
InChIKey
MBGWNNJXMYHKQO-UHFFFAOYSA-N
InChI
InChI=1S/C12H14F3O5P/c1-18-21(17,19-2)8-10(16)7-20-11-5-3-4-9(6-11)12(13,14)15/h3-6H,7-8H2,1-2H3

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Work with Dimethyl [2-oxo-3-[3-(trifluoromethyl)phenoxy]propyl]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-(3-chlorophenoxy)-2-oxopropylphosphonate40665-94-972 % similar Dimethyl(3-phenoxy-2-oxopropyl)phosphonate40665-68-766 % similar 3-(Trifluoromethyl)phenoxyacetonitrile2145-31-547 % similar 1-Methoxy-3-(trifluoromethyl)benzene454-90-047 % similar Dimethyl (2-oxo-4-phenylbutyl)phosphonate41162-19-046 % similar 1-(Phenylmethoxy)-3-(trifluoromethyl)benzene70097-64-245 % similar Methyl 3-(trifluoromethyl)benzoate2557-13-341 % similar 3,3'-Bis(trifluoromethyl)benzophenone1868-00-440 % similar

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

Elsewhere

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