1-(1-bromoethyl)-4-(difluoromethoxy)benzene

• ChemBase ID: 276961
• Molecular Formular: C9H9BrF2O
• Molecular Mass: 251.0679664
• Monoisotopic Mass: 249.98048335
• SMILES: C(Oc1ccc(cc1)C(Br)C)(F)F
• Canonical SMILES: FC(Oc1ccc(cc1)C(Br)C)F
• InChI: InChI=1S/C9H9BrF2O/c1-6(10)7-2-4-8(5-3-7)13-9(11)12/h2-6,9H,1H3
• InChIKey: ZXVUIFFRJULZMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-bromoethyl)-4-(difluoromethoxy)benzene
• IUPAC Traditional name: 1-(1-bromoethyl)-4-(difluoromethoxy)benzene
• Synonyms: 1-(1-bromoethyl)-4-(difluoromethoxy)benzene

Database IDs

• MDL Number: MFCD11185335
• PubChem SID: 164332871
• PubChem CID: 43145500

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9316452
• LogD (pH = 7.4): 3.9316452
• Log P: 3.9316452
• Molar Refractivity: 49.7993 cm^3
• Polarizability: 18.94237 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.818

Product Information

• Purity: 95%