2-bromo-1-[4-(2H3)methylphenyl]ethan-1-one

• ChemBase ID: 162947
• Molecular Formular: C9H9BrO
• Molecular Mass: 213.07116
• Monoisotopic Mass: 211.98367691
• SMILES: c1cc(ccc1C(=O)CBr)C
• Canonical SMILES: BrCC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C9H9BrO/c1-7-2-4-8(5-3-7)9(11)6-10/h2-5H,6H2,1H3
• InChIKey: KRVGXFREOJHJAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-[4-(^2H₃)methylphenyl]ethan-1-one
• IUPAC Traditional name: 2-bromo-1-[4-(^2H₃)methylphenyl]ethanone
• Synonyms: 4-Methylphenacyl-d3 Bromide; 2-Bromo-1-(4-methylphenyl)ethanone-d3; Bromomethyl p-Tolyl Ketone-d3; NSC 63192-d3; 2-Bromo-4'-methylacetophenone-d3

Database IDs

• PubChem SID: 162257082
• PubChem CID: 59424708

CALCULATED PROPERTIES

• Acid pKa: 15.644492
• 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: 18.58729 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Light Yellow Solid

Safety Information

• Storage Condition: -20°C Freezer