4-(pyrimidin-2-yl)benzonitrile

• ChemBase ID: 76023
• Molecular Formular: C11H7N3
• Molecular Mass: 181.19338
• Monoisotopic Mass: 181.06399724
• SMILES: n1c(nccc1)c1ccc(cc1)C#N
• Canonical SMILES: N#Cc1ccc(cc1)c1ncccn1
• InChI: InChI=1S/C11H7N3/c12-8-9-2-4-10(5-3-9)11-13-6-1-7-14-11/h1-7H
• InChIKey: WGCKVXHOTDDNOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrimidin-2-yl)benzonitrile
• IUPAC Traditional name: 4-(pyrimidin-2-yl)benzonitrile
• Synonyms: 4-pyrimidin-2-ylbenzonitrile; 2-(4-Cyanophenyl)pyrimidine; 4-(Pyrimidin-2-yl)benzonitrile 95%

Database IDs

• CAS Number: 78322-96-0
• MDL Number: MFCD09817491
• PubChem SID: 162040941
• PubChem CID: 15486310

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2516048
• LogD (pH = 7.4): 2.2516747
• Log P: 2.2516756
• Molar Refractivity: 63.855 cm^3
• Polarizability: 20.660912 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166-169°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%