2-bromo-1-(2,5-difluorophenyl)propan-1-one

• ChemBase ID: 271185
• Molecular Formular: C9H7BrF2O
• Molecular Mass: 249.0520864
• Monoisotopic Mass: 247.96483328
• SMILES: c1(C(=O)C(Br)C)c(ccc(c1)F)F
• Canonical SMILES: CC(C(=O)c1cc(F)ccc1F)Br
• InChI: InChI=1S/C9H7BrF2O/c1-5(10)9(13)7-4-6(11)2-3-8(7)12/h2-5H,1H3
• InChIKey: RVYATSSPBCRXII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(2,5-difluorophenyl)propan-1-one
• IUPAC Traditional name: 2-bromo-1-(2,5-difluorophenyl)propan-1-one
• Synonyms: 2-bromo-1-(2,5-difluorophenyl)propan-1-one

Database IDs

• MDL Number: MFCD11182341
• PubChem SID: 164327095
• PubChem CID: 22111335

CALCULATED PROPERTIES

• Acid pKa: 14.863346
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1079006
• LogD (pH = 7.4): 3.1079006
• Log P: 3.1079006
• Molar Refractivity: 49.1242 cm^3
• Polarizability: 18.304615 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.301

Product Information

• Purity: 95%