1H-1,3-benzodiazole-2-carbonitrile

• ChemBase ID: 308262
• Molecular Formular: C8H5N3
• Molecular Mass: 143.1454
• Monoisotopic Mass: 143.04834718
• SMILES: n1c([nH]c2c1cccc2)C#N
• Canonical SMILES: N#Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C8H5N3/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,(H,10,11)
• InChIKey: VEKMJKMSTPFHQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,3-benzodiazole-2-carbonitrile
• IUPAC Traditional name: 1H-1,3-benzodiazole-2-carbonitrile
• Synonyms: 1H-benzimidazole-2-carbonitrile

Database IDs

• CAS Number: 6868-37-7
• MDL Number: MFCD00493627

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4929541
• LogD (pH = 7.4): 1.4783775
• Log P: 1.4931451
• Molar Refractivity: 40.1673 cm^3
• Polarizability: 16.507765 Å^3
• Polar Surface Area: 52.47 Å^2
• Acid pKa: 8.8021965
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%