2-bromo-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethan-1-one

• ChemBase ID: 244794
• Molecular Formular: C10H9BrF2O3
• Molecular Mass: 295.0774664
• Monoisotopic Mass: 293.97031259
• SMILES: c1(c(cc(C(=O)CBr)cc1)OC)OC(F)F
• Canonical SMILES: BrCC(=O)c1ccc(c(c1)OC)OC(F)F
• InChI: InChI=1S/C10H9BrF2O3/c1-15-9-4-6(7(14)5-11)2-3-8(9)16-10(12)13/h2-4,10H,5H2,1H3
• InChIKey: WIDVLGSAZFBORY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethan-1-one
• IUPAC Traditional name: 2-bromo-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethanone
• Synonyms: 2-bromo-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethanone

Database IDs

• MDL Number: MFCD06382865
• PubChem SID: 164300704
• PubChem CID: 2474319

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.865148
• Log P: 2.865148
• Molar Refractivity: 57.1328 cm^3
• Polarizability: 21.707573 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.481329
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.865148

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): 2.178

Product Information

• Purity: 95%