2-bromo-1-[4-(difluoromethoxy)phenyl]ethan-1-one

• ChemBase ID: 6432
• Molecular Formular: C9H7BrF2O2
• Molecular Mass: 265.0514864
• Monoisotopic Mass: 263.9597479
• SMILES: c1(ccc(cc1)C(=O)CBr)OC(F)F
• Canonical SMILES: BrCC(=O)c1ccc(cc1)OC(F)F
• InChI: InChI=1S/C9H7BrF2O2/c10-5-8(13)6-1-3-7(4-2-6)14-9(11)12/h1-4,9H,5H2
• InChIKey: JMUKUVDYZQDUSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-[4-(difluoromethoxy)phenyl]ethan-1-one
• IUPAC Traditional name: 2-bromo-1-[4-(difluoromethoxy)phenyl]ethanone
• Synonyms: 2-Bromo-4'-(difluoromethoxy)acetophenone; 2-Bromo-4'-(difluoromethoxy)acetophenone; 2-Bromo-1-[4-(difluoromethoxy)phenyl]ethan-1-one; 4-(Difluoromethoxy)phenacyl bromide 98%; 2-bromo-1-[4-(difluoromethoxy)phenyl]ethan-1-one; 2-BroMo-1-(4-(difluoroMethoxy)phenyl)ethanone

Database IDs

• CAS Number: 141134-24-9
• MDL Number: MFCD00052200
• PubChem SID: 160969739
• PubChem CID: 703496

CALCULATED PROPERTIES

• Acid pKa: 15.612223
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0228193
• LogD (pH = 7.4): 3.0228193
• Log P: 3.0228193
• Molar Refractivity: 50.6696 cm^3
• Polarizability: 19.145157 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-68°C

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Moisture Sensitive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%