1-bromo-2-(2,2-difluoroethoxy)benzene

• ChemBase ID: 242119
• Molecular Formular: C8H7BrF2O
• Molecular Mass: 237.0413864
• Monoisotopic Mass: 235.96483328
• SMILES: O(c1c(Br)cccc1)CC(F)F
• Canonical SMILES: FC(COc1ccccc1Br)F
• InChI: InChI=1S/C8H7BrF2O/c9-6-3-1-2-4-7(6)12-5-8(10)11/h1-4,8H,5H2
• InChIKey: STMKNINOKNUOGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-(2,2-difluoroethoxy)benzene
• IUPAC Traditional name: 1-bromo-2-(2,2-difluoroethoxy)benzene
• Synonyms: 1-bromo-2-(2,2-difluoroethoxy)benzene

Database IDs

• MDL Number: MFCD11036116
• PubChem SID: 164298029
• PubChem CID: 45158776

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.050663
• LogD (pH = 7.4): 3.050663
• Log P: 3.050663
• Molar Refractivity: 44.7044 cm^3
• Polarizability: 17.253208 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.409

Product Information

• Purity: 95%