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

• ChemBase ID: 259715
• Molecular Formular: C9H9BrO
• Molecular Mass: 213.07116
• Monoisotopic Mass: 211.98367691
• SMILES: c1(C(=O)CBr)c(C)cccc1
• Canonical SMILES: BrCC(=O)c1ccccc1C
• InChI: InChI=1S/C9H9BrO/c1-7-4-2-3-5-8(7)9(11)6-10/h2-5H,6H2,1H3
• InChIKey: XMGAXELQRATLJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(2-methylphenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(2-methylphenyl)ethanone
• Synonyms: 2-bromo-1-(2-methylphenyl)ethan-1-one; 2-Bromo-1-(o-Tolyl)ethanone

Database IDs

• CAS Number: 51012-65-8
• MDL Number: MFCD04038955
• PubChem SID: 164315625
• PubChem CID: 12430676

CALCULATED PROPERTIES

• Acid pKa: 15.607642
• 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: 18.51663 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.333

Product Information

• Purity: 95%; 95+%; 97%