1-bromo-2-(difluoromethyl)-4-fluorobenzene

• ChemBase ID: 51411
• Molecular Formular: C7H4BrF3
• Molecular Mass: 225.0058696
• Monoisotopic Mass: 223.94484679
• SMILES: c1(c(cc(cc1)F)C(F)F)Br
• Canonical SMILES: Fc1ccc(c(c1)C(F)F)Br
• InChI: InChI=1S/C7H4BrF3/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3,7H
• InChIKey: XCLIWLPXTOXVAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-(difluoromethyl)-4-fluorobenzene
• IUPAC Traditional name: 1-bromo-2-(difluoromethyl)-4-fluorobenzene
• Synonyms: 1-Bromo-2-(difluoromethyl)-4-fluorobenzene

Database IDs

• CAS Number: 1198171-18-4
• MDL Number: MFCD14698532
• PubChem SID: 162056174
• PubChem CID: 46311668

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2737885
• LogD (pH = 7.4): 3.2737885
• Log P: 3.2737885
• Molar Refractivity: 38.9812 cm^3
• Polarizability: 14.625437 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%