methyl 4,4-difluorocyclohexane-1-carboxylate

• ChemBase ID: 815443
• Molecular Formular: C8H12F2O2
• Molecular Mass: 178.1764864
• Monoisotopic Mass: 178.08053606
• SMILES: C1(CCC(CC1)(F)F)C(=O)OC
• Canonical SMILES: COC(=O)C1CCC(CC1)(F)F
• InChI: InChI=1S/C8H12F2O2/c1-12-7(11)6-2-4-8(9,10)5-3-6/h6H,2-5H2,1H3
• InChIKey: XHYGYNWRARNCHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,4-difluorocyclohexane-1-carboxylate
• IUPAC Traditional name: methyl 4,4-difluorocyclohexane-1-carboxylate
• Synonyms: methyl 4,4-difluorocyclohexanecarboxylate

Database IDs

• CAS Number: 121629-14-9,882855-71-2

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5229068
• LogD (pH = 7.4): 1.5229068
• Log P: 1.5229068
• Molar Refractivity: 39.2108 cm^3
• Polarizability: 15.131327 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%