ethyl 5,5-difluoro-2-oxocyclohexane-1-carboxylate

• ChemBase ID: 71363
• Molecular Formular: C9H12F2O3
• Molecular Mass: 206.1865864
• Monoisotopic Mass: 206.07545068
• SMILES: C1(C(=O)CCC(C1)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1CC(F)(F)CCC1=O
• InChI: InChI=1S/C9H12F2O3/c1-2-14-8(13)6-5-9(10,11)4-3-7(6)12/h6H,2-5H2,1H3
• InChIKey: IYUYMCKYKODONH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5,5-difluoro-2-oxocyclohexane-1-carboxylate
• IUPAC Traditional name: ethyl 5,5-difluoro-2-oxocyclohexane-1-carboxylate
• Synonyms: Ethyl 5,5-difluoro-2-oxo-cyclohexanecarboxylate

Database IDs

• CAS Number: 22515-17-9
• MDL Number: MFCD20492666
• PubChem SID: 162036953
• PubChem CID: 53362434

CALCULATED PROPERTIES

• Acid pKa: 7.862862
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4439005
• LogD (pH = 7.4): 1.3184059
• Log P: 1.2124313
• Molar Refractivity: 44.6526 cm^3
• Polarizability: 17.121962 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%