4,4-difluorocyclohexan-1-ol

• ChemBase ID: 68679
• Molecular Formular: C6H10F2O
• Molecular Mass: 136.1398064
• Monoisotopic Mass: 136.06997138
• SMILES: C1(CCC(CC1)(F)F)O
• Canonical SMILES: OC1CCC(CC1)(F)F
• InChI: InChI=1S/C6H10F2O/c7-6(8)3-1-5(9)2-4-6/h5,9H,1-4H2
• InChIKey: XTJZBCBHCPQASK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-difluorocyclohexan-1-ol
• IUPAC Traditional name: 4,4-difluorocyclohexan-1-ol
• Synonyms: 4,4-Difluorocyclohexanol; 1,1-Difluoro-4-hydroxycyclohexane; 4,4-Difluorocyclohexan-1-ol

Database IDs

• CAS Number: 22419-35-8
• MDL Number: MFCD10000566
• PubChem SID: 162034409
• PubChem CID: 546300

CALCULATED PROPERTIES

• Acid pKa: 15.240876
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.76754963
• LogD (pH = 7.4): 0.76754963
• Log P: 0.76754963
• Molar Refractivity: 29.8713 cm^3
• Polarizability: 11.282823 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable/Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%