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

• ChemBase ID: 94783
• Molecular Formular: C8H6BrF3
• Molecular Mass: 239.0324496
• Monoisotopic Mass: 237.96049685
• SMILES: BrCC(c1ccc(cc1)F)(F)F
• Canonical SMILES: BrCC(c1ccc(cc1)F)(F)F
• InChI: InChI=1S/C8H6BrF3/c9-5-8(11,12)6-1-3-7(10)4-2-6/h1-4H,5H2
• InChIKey: BVIIGXXOEJRCEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07777121
• PubChem SID: 162081437
• PubChem CID: 23237837

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5893278
• LogD (pH = 7.4): 3.5893278
• Log P: 3.5893278
• Molar Refractivity: 43.7928 cm^3
• Polarizability: 16.29817 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant