3-(2-bromophenyl)-3-oxopropanenitrile

• ChemBase ID: 91354
• Molecular Formular: C9H6BrNO
• Molecular Mass: 224.05404
• Monoisotopic Mass: 222.96327582
• SMILES: Brc1c(cccc1)C(=O)CC#N
• Canonical SMILES: N#CCC(=O)c1ccccc1Br
• InChI: InChI=1S/C9H6BrNO/c10-8-4-2-1-3-7(8)9(12)5-6-11/h1-4H,5H2
• InChIKey: KETIGQNBJUHYCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromophenyl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(2-bromophenyl)-3-oxopropanenitrile
• Synonyms: 2-Bromobenzoylacetonitrile

Database IDs

• CAS Number: 53882-80-7
• MDL Number: MFCD02260798
• PubChem SID: 162078053
• PubChem CID: 10704334

CALCULATED PROPERTIES

• Acid pKa: 8.342431
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2492
• LogD (pH = 7.4): 2.2029176
• Log P: 2.2498233
• Molar Refractivity: 49.407 cm^3
• Polarizability: 18.598461 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%; 98%