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

• ChemBase ID: 94782
• Molecular Formular: C8H6Br2F2
• Molecular Mass: 299.9380464
• Monoisotopic Mass: 297.88043063
• SMILES: BrCC(c1ccc(cc1)Br)(F)F
• Canonical SMILES: BrCC(c1ccc(cc1)Br)(F)F
• InChI: InChI=1S/C8H6Br2F2/c9-5-8(11,12)6-1-3-7(10)4-2-6/h1-4H,5H2
• InChIKey: FTZXJTCNRQOEEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-(2-bromo-1,1-difluoroethyl)benzene
• IUPAC Traditional name: 1-bromo-4-(2-bromo-1,1-difluoroethyl)benzene
• Synonyms: 4-(2-Bromo-1,1-difluoroethyl)bromobenzene 98%

Database IDs

• CAS Number: 471246-90-9
• MDL Number: MFCD07777120
• PubChem SID: 162081436
• PubChem CID: 44717341

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.2153783
• LogD (pH = 7.4): 4.2153783
• Log P: 4.2153783
• Molar Refractivity: 51.1992 cm^3
• Polarizability: 19.547956 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant