1-bromo-3-(bromomethyl)-2-(difluoromethoxy)benzene

• ChemBase ID: 242411
• Molecular Formular: C8H6Br2F2O
• Molecular Mass: 315.9374464
• Monoisotopic Mass: 313.87534525
• SMILES: c1(OC(F)F)c(CBr)cccc1Br
• Canonical SMILES: BrCc1cccc(c1OC(F)F)Br
• InChI: InChI=1S/C8H6Br2F2O/c9-4-5-2-1-3-6(10)7(5)13-8(11)12/h1-3,8H,4H2
• InChIKey: JEFXIYAOARPDKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-(bromomethyl)-2-(difluoromethoxy)benzene
• IUPAC Traditional name: 1-bromo-3-(bromomethyl)-2-(difluoromethoxy)benzene
• Synonyms: 1-bromo-3-(bromomethyl)-2-(difluoromethoxy)benzene

Database IDs

• MDL Number: MFCD14649650
• PubChem SID: 164298321
• PubChem CID: 60982440

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2838225
• LogD (pH = 7.4): 4.2838225
• Log P: 4.2838225
• Molar Refractivity: 53.0033 cm^3
• Polarizability: 20.362215 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.062

Product Information

• Purity: 95%