4,4-difluoro-2-methoxycyclohexan-1-one

• ChemBase ID: 64048
• Molecular Formular: C7H10F2O2
• Molecular Mass: 164.1499064
• Monoisotopic Mass: 164.064886
• SMILES: C1C(=O)C(CC(C1)(F)F)OC
• Canonical SMILES: COC1CC(F)(F)CCC1=O
• InChI: InChI=1S/C7H10F2O2/c1-11-6-4-7(8,9)3-2-5(6)10/h6H,2-4H2,1H3
• InChIKey: QVSTZWZQKNVRHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-difluoro-2-methoxycyclohexan-1-one
• IUPAC Traditional name: 4,4-difluoro-2-methoxycyclohexan-1-one
• Synonyms: 4,4-Difluoro-2-methoxycyclohexanone

Database IDs

• CAS Number: 1232060-73-9
• MDL Number: MFCD19443925
• PubChem SID: 162029787
• PubChem CID: 66521717

CALCULATED PROPERTIES

• Acid pKa: 14.568569
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1133618
• LogD (pH = 7.4): 1.1133618
• Log P: 1.1133618
• Molar Refractivity: 34.519 cm^3
• Polarizability: 13.339278 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false