2-bromo-4-(1,1-difluoroethyl)-1-methylbenzene

• ChemBase ID: 98029
• Molecular Formular: C9H9BrF2
• Molecular Mass: 235.0685664
• Monoisotopic Mass: 233.98556873
• SMILES: FC(c1cc(c(cc1)C)Br)(C)F
• Canonical SMILES: Cc1ccc(cc1Br)C(F)(F)C
• InChI: InChI=1S/C9H9BrF2/c1-6-3-4-7(5-8(6)10)9(2,11)12/h3-5H,1-2H3
• InChIKey: ZJKPAVFYMPRJTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-(1,1-difluoroethyl)-1-methylbenzene
• IUPAC Traditional name: 2-bromo-4-(1,1-difluoroethyl)-1-methylbenzene
• Synonyms: 2-Bromo-4-(1,1-difluoroethyl)-1-methylbenzene; 2-Bromo-4-(1,1-difluoroethyl)toluene

Database IDs

• PubChem SID: 162105039
• PubChem CID: 54772269

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8925705
• LogD (pH = 7.4): 3.8925705
• Log P: 3.8925705
• Molar Refractivity: 48.8278 cm^3
• Polarizability: 18.173649 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/Light Sensitive