4-(1,1-difluoroethyl)-1,2-dimethylbenzene

• ChemBase ID: 97918
• Molecular Formular: C10H12F2
• Molecular Mass: 170.1990864
• Monoisotopic Mass: 170.09070682
• SMILES: FC(c1cc(c(cc1)C)C)(C)F
• Canonical SMILES: Cc1ccc(cc1C)C(F)(F)C
• InChI: InChI=1S/C10H12F2/c1-7-4-5-9(6-8(7)2)10(3,11)12/h4-6H,1-3H3
• InChIKey: SVLMKTVZLOGGGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,1-difluoroethyl)-1,2-dimethylbenzene
• IUPAC Traditional name: 4-(1,1-difluoroethyl)-1,2-dimethylbenzene
• Synonyms: 4-(1,1-Difluoroethyl)-o-xylene; 1,1-Difluoro-1-(3,4-dimethylphenyl)ethane; 4-(1,1-Difluoroethyl)-1,2-dimethylbenzene

Database IDs

• PubChem SID: 162105046
• PubChem CID: 45790983

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6372392
• LogD (pH = 7.4): 3.6372392
• Log P: 3.6372392
• Molar Refractivity: 46.2462 cm^3
• Polarizability: 16.929665 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant