(1,1-difluoropropan-2-yl)benzene

• ChemBase ID: 66098
• Molecular Formular: C9H10F2
• Molecular Mass: 156.1725064
• Monoisotopic Mass: 156.07505676
• SMILES: c1(ccccc1)C(C(F)F)C
• Canonical SMILES: CC(c1ccccc1)C(F)F
• InChI: InChI=1S/C9H10F2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7,9H,1H3
• InChIKey: UEXINFYSJKARLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,1-difluoropropan-2-yl)benzene
• IUPAC Traditional name: (1,1-difluoropropan-2-yl)benzene
• Synonyms: (2,2-Difluoro-1-methylethyl)benzene

Database IDs

• CAS Number: 57514-09-7
• MDL Number: MFCD11226606
• PubChem SID: 162031837
• PubChem CID: 45790554

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.901617
• LogD (pH = 7.4): 2.901617
• Log P: 2.901617
• Molar Refractivity: 40.4238 cm^3
• Polarizability: 15.180511 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%