1-bromo-1-phenylpropan-2-one

• ChemBase ID: 287087
• Molecular Formular: C9H9BrO
• Molecular Mass: 213.07116
• Monoisotopic Mass: 211.98367691
• SMILES: CC(=O)C(Br)c1ccccc1
• Canonical SMILES: BrC(c1ccccc1)C(=O)C
• InChI: InChI=1S/C9H9BrO/c1-7(11)9(10)8-5-3-2-4-6-8/h2-6,9H,1H3
• InChIKey: LHMXBAUNIRFZCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-1-phenylpropan-2-one
• IUPAC Traditional name: 1-bromo-1-phenylpropan-2-one
• Synonyms: 1-Bromo-1-phenylpropan-2-one; 1-Bromo-1-phenyl-propan-2-one

Database IDs

• CAS Number: 23022-83-5
• MDL Number: MFCD06658524
• PubChem SID: 180672618
• PubChem CID: 90870

CALCULATED PROPERTIES

• Acid pKa: 15.07316
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7655482
• LogD (pH = 7.4): 2.7655482
• Log P: 2.7655482
• Molar Refractivity: 48.2894 cm^3
• Polarizability: 18.60717 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 96%