2-bromo-3-methyl-1-phenylbutan-1-one

• ChemBase ID: 259171
• Molecular Formular: C11H13BrO
• Molecular Mass: 241.12432
• Monoisotopic Mass: 240.01497704
• SMILES: C(=O)(C(Br)C(C)C)c1ccccc1
• Canonical SMILES: BrC(C(=O)c1ccccc1)C(C)C
• InChI: InChI=1S/C11H13BrO/c1-8(2)10(12)11(13)9-6-4-3-5-7-9/h3-8,10H,1-2H3
• InChIKey: UCCCJNBTIJWCPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-methyl-1-phenylbutan-1-one
• IUPAC Traditional name: 2-bromo-3-methyl-1-phenylbutan-1-one
• Synonyms: 2-bromo-3-methyl-1-phenylbutan-1-one

Database IDs

• CAS Number: 50735-03-0
• MDL Number: MFCD10000559
• PubChem SID: 164315081
• PubChem CID: 10857618

CALCULATED PROPERTIES

• Acid pKa: 17.139654
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.709992
• LogD (pH = 7.4): 3.709992
• Log P: 3.709992
• Molar Refractivity: 57.687 cm^3
• Polarizability: 22.229822 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 3.291

Product Information

• Purity: 95%