5-bromo-2-(difluoromethyl)-1,3-difluorobenzene

• ChemBase ID: 66174
• Molecular Formular: C7H3BrF4
• Molecular Mass: 242.9963328
• Monoisotopic Mass: 241.93542498
• SMILES: c1(c(c(cc(c1)Br)F)C(F)F)F
• Canonical SMILES: FC(c1c(F)cc(cc1F)Br)F
• InChI: InChI=1S/C7H3BrF4/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,7H
• InChIKey: KAXWWASZWQHCBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(difluoromethyl)-1,3-difluorobenzene
• IUPAC Traditional name: 5-bromo-2-(difluoromethyl)-1,3-difluorobenzene
• Synonyms: 5-Bromo-2-(difluoromethyl)-1,3-difluorobenzene

Database IDs

• MDL Number: MFCD16140200
• PubChem SID: 162031913
• PubChem CID: 54772273

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4164903
• LogD (pH = 7.4): 3.4164903
• Log P: 3.4164903
• Molar Refractivity: 39.1976 cm^3
• Polarizability: 14.614564 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%