4-acetyl(2H4)benzonitrile

• ChemBase ID: 165139
• Molecular Formular: C9H7NO
• Molecular Mass: 145.15798
• Monoisotopic Mass: 145.05276385
• SMILES: c1c(ccc(c1)C(=O)C)C#N
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C9H7NO/c1-7(11)9-4-2-8(6-10)3-5-9/h2-5H,1H3
• InChIKey: NLPHXWGWBKZSJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetyl(^2H₄)benzonitrile
• IUPAC Traditional name: 4-acetyl(^2H₄)benzonitrile
• Synonyms: 1-Acetyl-4-benzonitrile-d4; 4-Acetylbenzonitrile-d4; 4-Cyanoacetophenone-d4; 4-Cyanophenyl-d4 Methyl Ketone; 4'-Cyanoacetophenone-d4; Methyl p-Cyanophenyl-d4 Ketone; p-Acetylbenzonitrile-d4; p-Cyanoacetophenone-d4; p-Cyanophenyl-d4 Methyl Ketone; p-Cyanoacetophenone-d4

Database IDs

• PubChem SID: 162259272
• PubChem CID: 71315053

CALCULATED PROPERTIES

• Acid pKa: 15.949796
• 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: 15.914742 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Light Beige Solid

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - C987507

Labelled p-Cyanoacetophenone (C987505). Used in the preparation of antimalarial isonitriles.

REFERENCES

• Singh, C. et al.; Bioorgan. Med. Chem. Lett. 12, 2277 (2002)