2-bromo-3,4-difluoro-1-methoxybenzene

• ChemBase ID: 800922
• Molecular Formular: C7H5BrF2O
• Molecular Mass: 223.0148064
• Monoisotopic Mass: 221.94918322
• SMILES: c1(c(c(c(cc1)F)F)Br)OC
• Canonical SMILES: COc1ccc(c(c1Br)F)F
• InChI: InChI=1S/C7H5BrF2O/c1-11-5-3-2-4(9)7(10)6(5)8/h2-3H,1H3
• InChIKey: CSPMXYABVLJGJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3,4-difluoro-1-methoxybenzene
• IUPAC Traditional name: 2-bromo-3,4-difluoro-1-methoxybenzene
• Synonyms: 2-Bromo-3,4-difluoro-1-methoxy-benzene

Database IDs

• CAS Number: 935285-66-8

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.869731
• LogD (pH = 7.4): 2.869731
• Log P: 2.869731
• Molar Refractivity: 40.5768 cm^3
• Polarizability: 15.433091 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%