1,1-difluoro-4-propylcyclohexane

• ChemBase ID: 66113
• Molecular Formular: C9H16F2
• Molecular Mass: 162.2201464
• Monoisotopic Mass: 162.12200695
• SMILES: C1(CCC(CC1)CCC)(F)F
• Canonical SMILES: CCCC1CCC(CC1)(F)F
• InChI: InChI=1S/C9H16F2/c1-2-3-8-4-6-9(10,11)7-5-8/h8H,2-7H2,1H3
• InChIKey: DMPYQBVSXKWOFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-difluoro-4-propylcyclohexane
• IUPAC Traditional name: 1,1-difluoro-4-propylcyclohexane
• Synonyms: 1,1-Difluoro-4-n-propylcyclohexane

Database IDs

• MDL Number: MFCD11226590
• PubChem SID: 162031852
• PubChem CID: 45790543

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3304245
• LogD (pH = 7.4): 3.3304245
• Log P: 3.3304245
• Molar Refractivity: 41.9524 cm^3
• Polarizability: 16.009092 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%