2-(3-benzoylphenyl)acetonitrile

• ChemBase ID: 109823
• Molecular Formular: C15H11NO
• Molecular Mass: 221.25394
• Monoisotopic Mass: 221.08406398
• SMILES: O=C(c1ccccc1)c1cc(CC#N)ccc1
• Canonical SMILES: N#CCc1cccc(c1)C(=O)c1ccccc1
• InChI: InChI=1S/C15H11NO/c16-10-9-12-5-4-8-14(11-12)15(17)13-6-2-1-3-7-13/h1-8,11H,9H2
• InChIKey: MHKMCTCMEDUINO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-benzoylphenyl)acetonitrile
• IUPAC Traditional name: 2-(3-benzoylphenyl)acetonitrile
• Synonyms: 3-BENZOYLBENZYLCYANIDE; 3-(Cyanomethyl)benzophenone; RU 5029; (3-Benzoylphenyl)acetonitrile; 3-Benzoylbenzeneacetonitrile; m-Benzoylphenylacetonitrile

Database IDs

• CAS Number: 21288-34-6
• PubChem SID: 162088948
• PubChem CID: 88857

CALCULATED PROPERTIES

• Acid pKa: 13.397249
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.128296
• LogD (pH = 7.4): 3.1282957
• Log P: 3.128296
• Molar Refractivity: 66.9204 cm^3
• Polarizability: 25.518717 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Yellow Oil

Safety Information

• Storage Condition: Refrigerator
• European Hazard Symbols: Toxic (T)
• Risk Statements: R:25
• Safety Statements: S:28-36/37/39-45-53

DETAILS

Toronto Research Chemicals - B208350

Ketoprofen intermediate.

REFERENCES

• Allais, A., et al.: Eur. J. Med. Chem., 9, 381 (1974).