1-(bromodifluoromethyl)-4-(difluoromethyl)benzene

• ChemBase ID: 11843
• Molecular Formular: C8H5BrF4
• Molecular Mass: 257.0229128
• Monoisotopic Mass: 255.95107504
• SMILES: c1(ccc(cc1)C(F)(F)Br)C(F)F
• Canonical SMILES: FC(c1ccc(cc1)C(Br)(F)F)F
• InChI: InChI=1S/C8H5BrF4/c9-8(12,13)6-3-1-5(2-4-6)7(10)11/h1-4,7H
• InChIKey: UMPAJVIZHYIUJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromodifluoromethyl)-4-(difluoromethyl)benzene
• IUPAC Traditional name: 1-(bromodifluoromethyl)-4-(difluoromethyl)benzene
• Synonyms: 4-(Bromodifluoromethyl)-1-(difluoromethyl)-benzene; alpha-Bromo-alpha,alpha,alpha'-alpha'-tetrafluoro-p-xylene; 1-(Bromodifluoromethyl)-4-(difluoromethyl)benzene

Database IDs

• CAS Number: 2250-36-4
• MDL Number: MFCD03094540
• PubChem SID: 160975150
• PubChem CID: 2778823

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5972416
• LogD (pH = 7.4): 3.5972416
• Log P: 3.5972416
• Molar Refractivity: 44.759 cm^3
• Polarizability: 16.34443 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 59°C/3mm
• Flash Point: none°C
• Refractive Index: 1.4716

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: 97%