1-(2-bromophenyl)propan-2-one

• ChemBase ID: 69873
• Molecular Formular: C9H9BrO
• Molecular Mass: 213.07116
• Monoisotopic Mass: 211.98367691
• SMILES: CC(=O)Cc1c(cccc1)Br
• Canonical SMILES: CC(=O)Cc1ccccc1Br
• InChI: InChI=1S/C9H9BrO/c1-7(11)6-8-4-2-3-5-9(8)10/h2-5H,6H2,1H3
• InChIKey: TZIAZLUAMDLDJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromophenyl)propan-2-one
• IUPAC Traditional name: 1-(2-bromophenyl)propan-2-one
• Synonyms: 1-(2-Bromophenyl)propan-2-one; 1-(2-Bromophenyl)-2-propanone; 2-Bromophenylacetone

Database IDs

• CAS Number: 21906-31-0
• MDL Number: MFCD03410431
• PubChem SID: 162035598
• PubChem CID: 2734092

CALCULATED PROPERTIES

• Acid pKa: 15.010338
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7093723
• LogD (pH = 7.4): 2.7093723
• Log P: 2.7093723
• Molar Refractivity: 48.5395 cm^3
• Polarizability: 18.69345 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Pale Yellow Oil

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%