2-(2,2-difluoroethenyl)bicyclo[2.2.1]heptane

• ChemBase ID: 70432
• Molecular Formular: C9H12F2
• Molecular Mass: 158.1883864
• Monoisotopic Mass: 158.09070682
• SMILES: C12C(CC(CC1)C2)C=C(F)F
• Canonical SMILES: FC(=CC1CC2CC1CC2)F
• InChI: InChI=1S/C9H12F2/c10-9(11)5-8-4-6-1-2-7(8)3-6/h5-8H,1-4H2
• InChIKey: KLUUNJKFMSNFBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-difluoroethenyl)bicyclo[2.2.1]heptane
• IUPAC Traditional name: 2-(2,2-difluoroethenyl)bicyclo[2.2.1]heptane
• Synonyms: 2-(2,2-Difluorovinyl)bicyclo[2.2.1]heptane

Database IDs

• CAS Number: 123455-94-7
• PubChem SID: 162036150
• PubChem CID: 11643971

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.9399052
• LogD (pH = 7.4): 2.9399052
• Log P: 2.9399052
• Molar Refractivity: 50.6233 cm^3
• Polarizability: 15.068033 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%