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

• ChemBase ID: 291696
• Molecular Formular: C8H7BrF2O
• Molecular Mass: 237.0413864
• Monoisotopic Mass: 235.96483328
• SMILES: COc1ccc(Br)c(C(F)F)c1
• Canonical SMILES: COc1ccc(c(c1)C(F)F)Br
• InChI: InChI=1S/C8H7BrF2O/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,8H,1H3
• InChIKey: RHSFDVRQELWSHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1214329-81-3
• MDL Number: MFCD14698634
• PubChem SID: 180677227
• PubChem CID: 46311765

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9734151
• LogD (pH = 7.4): 2.9734151
• Log P: 2.9734151
• Molar Refractivity: 45.228 cm^3
• Polarizability: 17.23769 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%