2-(1H-1,3-benzodiazol-2-yl)benzonitrile

• ChemBase ID: 299971
• Molecular Formular: C14H9N3
• Molecular Mass: 219.24136
• Monoisotopic Mass: 219.0796473
• SMILES: c1ccc(c(c1)C#N)c1[nH]c2ccccc2n1
• Canonical SMILES: N#Cc1ccccc1c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H9N3/c15-9-10-5-1-2-6-11(10)14-16-12-7-3-4-8-13(12)17-14/h1-8H,(H,16,17)
• InChIKey: QDFTUAOALSHOGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-yl)benzonitrile
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-yl)benzonitrile
• Synonyms: 2-(2-Cyanophenyl)benzimidazole

Database IDs

• MDL Number: MFCD11218394
• PubChem SID: 180685502
• PubChem CID: 12608868

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.138969
• Log P: 3.1403704
• Molar Refractivity: 75.7917 cm^3
• Polarizability: 26.84828 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 11.192018
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0458252

PROPERTIES

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501

Product Information

• Purity: 97%