(2-bromo-1,1-difluoroethyl)benzene

• ChemBase ID: 22193
• Molecular Formular: C8H7BrF2
• Molecular Mass: 221.0419864
• Monoisotopic Mass: 219.96991866
• SMILES: c1cccc(c1)C(CBr)(F)F
• Canonical SMILES: BrCC(c1ccccc1)(F)F
• InChI: InChI=1S/C8H7BrF2/c9-6-8(10,11)7-4-2-1-3-5-7/h1-5H,6H2
• InChIKey: MOAOYTRHHQMNAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromo-1,1-difluoroethyl)benzene
• IUPAC Traditional name: (2-bromo-1,1-difluoroethyl)benzene
• Synonyms: (2-Bromo-1,1-difluoroethyl)benzene 98%; (2-Bromo-1,1-difluoroethyl)benzene

Database IDs

• CAS Number: 108661-89-8
• MDL Number: MFCD07777119
• PubChem SID: 160985500
• PubChem CID: 13683392

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.446626
• LogD (pH = 7.4): 3.446626
• Log P: 3.446626
• Molar Refractivity: 43.5764 cm^3
• Polarizability: 16.371098 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false