2-bromo-1-(2H5)phenylpropan-1-one

• ChemBase ID: 163039
• Molecular Formular: C9H9BrO
• Molecular Mass: 213.07116
• Monoisotopic Mass: 211.98367691
• SMILES: c1cccc(c1)C(=O)C(Br)C
• Canonical SMILES: CC(C(=O)c1ccccc1)Br
• InChI: InChI=1S/C9H9BrO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,1H3
• InChIKey: WPDWOCRJBPXJFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(^2H₅)phenylpropan-1-one
• IUPAC Traditional name: 2-bromo-1-(^2H₅)phenylpropan-1-one
• Synonyms: 2-Bromo-1-phenyl-1-propanone-d5; 1-Benzoyl-1-bromoethane-d5; 1-Bromoethyl Phenyl-d5 Ketone; dl-α-Bromopropiophenone-d5; NSC 89689-d5; α-Bromopropiophenone-d5

Database IDs

• PubChem SID: 162257174
• PubChem CID: 12206664

CALCULATED PROPERTIES

• Acid pKa: 15.927364
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8224967
• LogD (pH = 7.4): 2.8224967
• Log P: 2.8224967
• Molar Refractivity: 48.6914 cm^3
• Polarizability: 18.611063 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 Liquid