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

• ChemBase ID: 98680
• Molecular Formular: C9H17F2O4P
• Molecular Mass: 258.1994474
• Monoisotopic Mass: 258.08325209
• SMILES: FC(C(=O)CP(=O)(OC)OC)(CCCC)F
• Canonical SMILES: CCCCC(C(=O)CP(=O)(OC)OC)(F)F
• InChI: InChI=1S/C9H17F2O4P/c1-4-5-6-9(10,11)8(12)7-16(13,14-2)15-3/h4-7H2,1-3H3
• InChIKey: CISDEVRDMKWPCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl (3,3-difluoro-2-oxoheptyl)phosphonate
• IUPAC Traditional name: dimethyl 3,3-difluoro-2-oxoheptylphosphonate
• Synonyms: Dimethyl (3,3-difluoro-2-oxohept-1-yl)phosphonate

Database IDs

• CAS Number: 50889-46-8
• PubChem SID: 162085066
• PubChem CID: 11118722

CALCULATED PROPERTIES

• Acid pKa: 8.186725
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2784255
• LogD (pH = 7.4): 2.2137098
• Log P: 2.2793164
• Molar Refractivity: 54.9628 cm^3
• Polarizability: 21.804697 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant