1-bromo-3-chloro-5-(difluoromethoxy)benzene

• ChemBase ID: 291299
• Molecular Formular: C7H4BrClF2O
• Molecular Mass: 257.4598664
• Monoisotopic Mass: 255.91021087
• SMILES: FC(F)Oc1cc(Cl)cc(Br)c1
• Canonical SMILES: FC(Oc1cc(Cl)cc(c1)Br)F
• InChI: InChI=1S/C7H4BrClF2O/c8-4-1-5(9)3-6(2-4)12-7(10)11/h1-3,7H
• InChIKey: IVRGKKXJURVLGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-chloro-5-(difluoromethoxy)benzene
• IUPAC Traditional name: 1-bromo-3-chloro-5-(difluoromethoxy)benzene
• Synonyms: 1-Bromo-3-chloro-5-(difluoromethoxy)benzene

Database IDs

• CAS Number: 1004112-67-7
• MDL Number: MFCD18390894
• PubChem SID: 180676830
• PubChem CID: 54758733

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.11513
• LogD (pH = 7.4): 4.11513
• Log P: 4.11513
• Molar Refractivity: 44.9577 cm^3
• Polarizability: 17.495968 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%