2-acetylbenzonitrile

• ChemBase ID: 40550
• Molecular Formular: C9H7NO
• Molecular Mass: 145.15798
• Monoisotopic Mass: 145.05276385
• SMILES: c1cccc(c1C#N)C(=O)C
• Canonical SMILES: N#Cc1ccccc1C(=O)C
• InChI: InChI=1S/C9H7NO/c1-7(11)9-5-3-2-4-8(9)6-10/h2-5H,1H3
• InChIKey: UZSGWJQJDLCCFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetylbenzonitrile
• IUPAC Traditional name: 2-acetylbenzonitrile
• Synonyms: 2-Acetylbenzonitrile; 2-Acetylbenzenecarbonitrile; 2-Acetyl-benzonitrile

Database IDs

• CAS Number: 91054-33-0
• MDL Number: MFCD00272571
• PubChem SID: 162045313
• PubChem CID: 2763539

CALCULATED PROPERTIES

• Acid pKa: 15.462589
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3869895
• LogD (pH = 7.4): 1.3869895
• Log P: 1.3869895
• Molar Refractivity: 42.1824 cm^3
• Polarizability: 15.892799 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46 - 48 °C; 46-48°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%