5-(bromomethyl)-1,2-difluoro-3-methoxybenzene

• ChemBase ID: 812294
• Molecular Formular: C8H7BrF2O
• Molecular Mass: 237.0413864
• Monoisotopic Mass: 235.96483328
• SMILES: c1(c(cc(cc1OC)CBr)F)F
• Canonical SMILES: COc1cc(CBr)cc(c1F)F
• InChI: InChI=1S/C8H7BrF2O/c1-12-7-3-5(4-9)2-6(10)8(7)11/h2-3H,4H2,1H3
• InChIKey: YBSQDVSUHYQQLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(bromomethyl)-1,2-difluoro-3-methoxybenzene
• IUPAC Traditional name: 5-(bromomethyl)-1,2-difluoro-3-methoxybenzene
• Synonyms: 4-(BROMOMETHYL)-6-METHOXY-1,2-DIFLUOROBENZENE

Database IDs

• CAS Number: 887585-20-8

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8737159
• LogD (pH = 7.4): 2.8737159
• Log P: 2.8737159
• Molar Refractivity: 45.8044 cm^3
• Polarizability: 17.103516 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%