2-bromo-1-phenylbutan-1-one

• ChemBase ID: 251399
• Molecular Formular: C10H11BrO
• Molecular Mass: 227.09774
• Monoisotopic Mass: 225.99932697
• SMILES: C(=O)(c1ccccc1)C(Br)CC
• Canonical SMILES: CCC(C(=O)c1ccccc1)Br
• InChI: InChI=1S/C10H11BrO/c1-2-9(11)10(12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
• InChIKey: NDHOJNYNXYLUCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-phenylbutan-1-one
• IUPAC Traditional name: 2-bromo-1-phenylbutan-1-one
• Synonyms: 2-bromo-1-phenylbutan-1-one

Database IDs

• CAS Number: 877-35-0
• MDL Number: MFCD00086353
• PubChem SID: 164307309
• PubChem CID: 52696

CALCULATED PROPERTIES

• Acid pKa: 16.564442
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.345019
• LogD (pH = 7.4): 3.345019
• Log P: 3.345019
• Molar Refractivity: 53.2154 cm^3
• Polarizability: 20.407286 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.892

Product Information

• Purity: 95%