4-(4-cyanobenzoyl)benzonitrile

• ChemBase ID: 167179
• Molecular Formular: C15H8N2O
• Molecular Mass: 232.23682
• Monoisotopic Mass: 232.06366289
• SMILES: c1c(ccc(c1)C(=O)c1ccc(cc1)C#N)C#N
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)c1ccc(cc1)C#N
• InChI: InChI=1S/C15H8N2O/c16-9-11-1-5-13(6-2-11)15(18)14-7-3-12(10-17)4-8-14/h1-8H
• InChIKey: UKOXPTLWNQHMJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-cyanobenzoyl)benzonitrile
• IUPAC Traditional name: 4-(4-cyanobenzoyl)benzonitrile
• Synonyms: 4,4'-Carbonylbis-benzonitrile; Bis(4-cyanophenyl) Ketone; p,p'-Dicyanobenzophenone; 4,4'-Dicyanobenzophenone

Database IDs

• CAS Number: 32446-66-5
• PubChem SID: 162261312
• PubChem CID: 10657191

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1447911
• LogD (pH = 7.4): 3.1447911
• Log P: 3.1447911
• Molar Refractivity: 68.0767 cm^3
• Polarizability: 25.640676 Å^3
• Polar Surface Area: 64.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - D436880

Letrozole intermediate.

REFERENCES

• Gomez, R., et al.: J. Mat. Chem., 17, 4274 (2007)