4,4-difluorocyclohexane-1-carbaldehyde

• ChemBase ID: 59451
• Molecular Formular: C7H10F2O
• Molecular Mass: 148.1505064
• Monoisotopic Mass: 148.06997138
• SMILES: C1(CCC(CC1)(F)F)C=O
• Canonical SMILES: O=CC1CCC(CC1)(F)F
• InChI: InChI=1S/C7H10F2O/c8-7(9)3-1-6(5-10)2-4-7/h5-6H,1-4H2
• InChIKey: DNSDOTKSZMHDOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-difluorocyclohexane-1-carbaldehyde
• IUPAC Traditional name: 4,4-difluorocyclohexane-1-carbaldehyde
• Synonyms: 4,4-Difluoro cyclohexanecarboxaldehyde; 4,4-Difluorocyclohexanecarboxaldehyde

Database IDs

• CAS Number: 265108-36-9
• MDL Number: MFCD09263468
• PubChem SID: 162064214
• PubChem CID: 11355562

CALCULATED PROPERTIES

• Acid pKa: 17.039917
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2183964
• LogD (pH = 7.4): 1.2183964
• Log P: 1.2183964
• Molar Refractivity: 33.5163 cm^3
• Polarizability: 12.552093 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT-HARMFUL, MOISTURE SENSITIVE
• TSCA Listed: false

Product Information

• Purity: 97%; 98%