1H-1,3-benzodiazole-5-carbonitrile

• ChemBase ID: 278558
• Molecular Formular: C8H5N3
• Molecular Mass: 143.1454
• Monoisotopic Mass: 143.04834718
• SMILES: n1c2c([nH]c1)ccc(C#N)c2
• Canonical SMILES: N#Cc1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C8H5N3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3,5H,(H,10,11)
• InChIKey: NICYTXJGZRYCEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,3-benzodiazole-5-carbonitrile
• IUPAC Traditional name: 1H-1,3-benzodiazole-5-carbonitrile
• Synonyms: 1H-1,3-benzodiazole-5-carbonitrile; 1H-benzimidazole-5-carbonitrile

Database IDs

• CAS Number: 6287-83-8
• MDL Number: MFCD06809988
• PubChem SID: 164334468
• PubChem CID: 223906

CALCULATED PROPERTIES

• Acid pKa: 11.923984
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.95153713
• LogD (pH = 7.4): 1.112933
• Log P: 1.1156002
• Molar Refractivity: 40.6901 cm^3
• Polarizability: 16.495354 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 1.178

Product Information

• Purity: 95%; 98%