1-(4-bromo-3-methylphenyl)ethan-1-one

• ChemBase ID: 247885
• Molecular Formular: C9H9BrO
• Molecular Mass: 213.07116
• Monoisotopic Mass: 211.98367691
• SMILES: c1(cc(c(cc1)Br)C)C(=O)C
• Canonical SMILES: CC(=O)c1ccc(c(c1)C)Br
• InChI: InChI=1S/C9H9BrO/c1-6-5-8(7(2)11)3-4-9(6)10/h3-5H,1-2H3
• InChIKey: QRTFRIPKQPOIPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromo-3-methylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-bromo-3-methylphenyl)ethanone
• Synonyms: 1-(4-bromo-3-methylphenyl)ethan-1-one

Database IDs

• MDL Number: MFCD00045017
• PubChem SID: 164303795
• PubChem CID: 347124

CALCULATED PROPERTIES

• Acid pKa: 16.089144
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8130674
• LogD (pH = 7.4): 2.8130674
• Log P: 2.8130674
• Molar Refractivity: 49.1248 cm^3
• Polarizability: 18.605543 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.019

Product Information

• Purity: 95%