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

• ChemBase ID: 260104
• Molecular Formular: C12H15BrO
• Molecular Mass: 255.1509
• Monoisotopic Mass: 254.0306271
• SMILES: C(=O)(c1ccc(cc1)CC(C)C)CBr
• Canonical SMILES: BrCC(=O)c1ccc(cc1)CC(C)C
• InChI: InChI=1S/C12H15BrO/c1-9(2)7-10-3-5-11(6-4-10)12(14)8-13/h3-6,9H,7-8H2,1-2H3
• InChIKey: JQUBVKCMLJPLLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-[4-(2-methylpropyl)phenyl]ethan-1-one
• IUPAC Traditional name: 2-bromo-1-[4-(2-methylpropyl)phenyl]ethanone
• Synonyms: 2-bromo-1-[4-(2-methylpropyl)phenyl]ethan-1-one

Database IDs

• MDL Number: MFCD09034649
• PubChem SID: 164316014
• PubChem CID: 13656337

CALCULATED PROPERTIES

• Acid pKa: 15.624428
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9433103
• LogD (pH = 7.4): 3.9433103
• Log P: 3.9433103
• Molar Refractivity: 62.9893 cm^3
• Polarizability: 23.979332 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37 - 39°C
• Hydrophobicity(logP): 3.79

Product Information

• Purity: 95%