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

• ChemBase ID: 257630
• Molecular Formular: C9H9BrO
• Molecular Mass: 213.07116
• Monoisotopic Mass: 211.98367691
• SMILES: c1(C(=O)CBr)cc(ccc1)C
• Canonical SMILES: BrCC(=O)c1cccc(c1)C
• InChI: InChI=1S/C9H9BrO/c1-7-3-2-4-8(5-7)9(11)6-10/h2-5H,6H2,1H3
• InChIKey: BANFRNTVKCHZDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(3-methylphenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(3-methylphenyl)ethanone
• Synonyms: 2-bromo-1-(3-methylphenyl)ethan-1-one; 2-Bromo-1-(m-tolyl)ethanone

Database IDs

• CAS Number: 51012-64-7
• MDL Number: MFCD07364269
• PubChem SID: 164313540
• PubChem CID: 10036129

CALCULATED PROPERTIES

• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 15.528407
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7671537
• LogD (pH = 7.4): 2.7671537
• Log P: 2.7671537
• Molar Refractivity: 49.2387 cm^3
• Polarizability: 18.515911 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.333

Product Information

• Purity: 95%; 95+%