1-(3-bromo-5-methylphenyl)ethan-1-one

• ChemBase ID: 244521
• Molecular Formular: C9H9BrO
• Molecular Mass: 213.07116
• Monoisotopic Mass: 211.98367691
• SMILES: c1(C(=O)C)cc(cc(c1)C)Br
• Canonical SMILES: Cc1cc(Br)cc(c1)C(=O)C
• InChI: InChI=1S/C9H9BrO/c1-6-3-8(7(2)11)5-9(10)4-6/h3-5H,1-2H3
• InChIKey: QDCCNYXYTIETKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromo-5-methylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-bromo-5-methylphenyl)ethanone
• Synonyms: 1-(3-bromo-5-methylphenyl)ethan-1-one

Database IDs

• MDL Number: MFCD18905445
• PubChem SID: 164300431
• PubChem CID: 19702307

CALCULATED PROPERTIES

• Acid pKa: 16.006699
• 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: 18.60449 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%