1-[2,4-bis(difluoromethoxy)phenyl]-2-bromoethan-1-one

• ChemBase ID: 229365
• Molecular Formular: C10H7BrF4O3
• Molecular Mass: 331.0583928
• Monoisotopic Mass: 329.95146896
• SMILES: c1(c(ccc(c1)OC(F)F)C(=O)CBr)OC(F)F
• Canonical SMILES: BrCC(=O)c1ccc(cc1OC(F)F)OC(F)F
• InChI: InChI=1S/C10H7BrF4O3/c11-4-7(16)6-2-1-5(17-9(12)13)3-8(6)18-10(14)15/h1-3,9-10H,4H2
• InChIKey: COUGOBYBAZSYAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2,4-bis(difluoromethoxy)phenyl]-2-bromoethan-1-one
• IUPAC Traditional name: 1-[2,4-bis(difluoromethoxy)phenyl]-2-bromoethanone
• Synonyms: 1-(2,4-Bis-difluoromethoxy-phenyl)-2-bromo-ethanone

Database IDs

• MDL Number: MFCD03964190
• PubChem SID: 164285275
• PubChem CID: 3513532

CALCULATED PROPERTIES

• Acid pKa: 15.04932
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7919064
• LogD (pH = 7.4): 3.7919064
• Log P: 3.7919064
• Molar Refractivity: 57.1417 cm^3
• Polarizability: 21.66086 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.974

Product Information

• Purity: 95%