chempirical

Dimethyl (3,3-difluoro-2-oxoheptyl)phosphonate

C9H17F2O4PCAS 50889-46-8258.20 g/mol

Open in Covalent MOL file
OPOOOFF
Alkyl halideKetonePhosphonate

Properties

Molecular formula
C9H17F2O4P
Molar mass
258.20 g/mol
Exact mass
258.0833 Da
logP
2.87Crippen estimate
Polar surface area
52.6 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
8

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
50889-46-8
SMILES
CCCCC(C(=O)CP(=O)(OC)OC)(F)F
InChIKey
CISDEVRDMKWPCP-UHFFFAOYSA-N
InChI
InChI=1S/C9H17F2O4P/c1-4-5-6-9(10,11)8(12)7-16(13,14-2)15-3/h4-7H2,1-3H3

Weigh it out

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

Work with Dimethyl (3,3-difluoro-2-oxoheptyl)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 P-(2-oxoheptyl)phosphonate36969-89-850 % similar Ethyl 2,2-difluorohexanoate74106-81-344 % similar Dimethyl P-(2-oxopropyl)phosphonate4202-14-640 % similar Ethyl (dimethoxyphosphinoyl)acetate311-46-640 % similar Trimethyl phosphonoacetate5927-18-439 % similar tert-Butyl Dimethylphosphonoacetate62327-21-339 % similar 2-n-Butyl-2-methylcyclohexanone1197-78-034 % similar Dimethyl [2-oxo-3-[3-(trifluoromethyl)phenoxy]propyl]phosphonate54094-19-834 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook