1-(2-bromophenyl)butan-2-one

• ChemBase ID: 281343
• Molecular Formular: C10H11BrO
• Molecular Mass: 227.09774
• Monoisotopic Mass: 225.99932697
• SMILES: c1(CC(=O)CC)c(Br)cccc1
• Canonical SMILES: CCC(=O)Cc1ccccc1Br
• InChI: InChI=1S/C10H11BrO/c1-2-9(12)7-8-5-3-4-6-10(8)11/h3-6H,2,7H2,1H3
• InChIKey: GZFBBTAOKUFHLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromophenyl)butan-2-one
• IUPAC Traditional name: 1-(2-bromophenyl)butan-2-one
• Synonyms: 1-(2-bromophenyl)butan-2-one

Database IDs

• MDL Number: MFCD12153368
• PubChem SID: 180666874
• PubChem CID: 54595413

CALCULATED PROPERTIES

• Acid pKa: 14.8724375
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.409908
• LogD (pH = 7.4): 3.409908
• Log P: 3.409908
• Molar Refractivity: 53.1664 cm^3
• Polarizability: 20.513214 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.822

Product Information

• Purity: 95%