(1,1-difluoro-2-methylpropyl)benzene

• ChemBase ID: 97914
• Molecular Formular: C10H12F2
• Molecular Mass: 170.1990864
• Monoisotopic Mass: 170.09070682
• SMILES: FC(c1ccccc1)(F)C(C)C
• Canonical SMILES: CC(C(c1ccccc1)(F)F)C
• InChI: InChI=1S/C10H12F2/c1-8(2)10(11,12)9-6-4-3-5-7-9/h3-8H,1-2H3
• InChIKey: XHAXAZJHPZEWPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,1-difluoro-2-methylpropyl)benzene
• IUPAC Traditional name: (1,1-difluoro-2-methylpropyl)benzene
• Synonyms: 1,1-Difluoro-2-methyl-1-phenylpropane; (1,1-Difluoro-2-methylprop-1-yl)benzene

Database IDs

• PubChem SID: 162105091
• PubChem CID: 45790981

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7265933
• LogD (pH = 7.4): 3.7265933
• Log P: 3.7265933
• Molar Refractivity: 45.049 cm^3
• Polarizability: 17.077757 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant