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

• ChemBase ID: 73505
• Molecular Formular: C13H17BrO
• Molecular Mass: 269.17748
• Monoisotopic Mass: 268.04627716
• SMILES: O=C(c1ccc(cc1)CC(C)C)C(C)Br
• Canonical SMILES: CC(Cc1ccc(cc1)C(=O)C(Br)C)C
• InChI: InChI=1S/C13H17BrO/c1-9(2)8-11-4-6-12(7-5-11)13(15)10(3)14/h4-7,9-10H,8H2,1-3H3
• InChIKey: SVGMFVCPJFHTRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-[4-(2-methylpropyl)phenyl]propan-1-one
• IUPAC Traditional name: 2-bromo-1-[4-(2-methylpropyl)phenyl]propan-1-one
• Synonyms: 2-Bromo-4'-(2-methylprop-1-yl)propiophenone; 2-Bromo-1-(4-isobutylphenyl)propan-1-one

Database IDs

• CAS Number: 80336-64-7
• MDL Number: MFCD00831700
• PubChem SID: 162038424
• PubChem CID: 2735576

CALCULATED PROPERTIES

• Acid pKa: 16.049093
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.5120745
• LogD (pH = 7.4): 4.5120745
• Log P: 4.5120745
• Molar Refractivity: 67.4832 cm^3
• Polarizability: 25.808258 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-62°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%