1H-1,3-benzodiazole-4-carbonitrile

• ChemBase ID: 70752
• Molecular Formular: C8H5N3
• Molecular Mass: 143.1454
• Monoisotopic Mass: 143.04834718
• SMILES: c1[nH]c2c(n1)c(ccc2)C#N
• Canonical SMILES: N#Cc1cccc2c1nc[nH]2
• InChI: InChI=1S/C8H5N3/c9-4-6-2-1-3-7-8(6)11-5-10-7/h1-3,5H,(H,10,11)
• InChIKey: LJYFETXSAWJLNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,3-benzodiazole-4-carbonitrile
• IUPAC Traditional name: 1H-1,3-benzodiazole-4-carbonitrile
• Synonyms: 1H-Benzo[d]imidazole-4-carbonitrile

Database IDs

• CAS Number: 64574-21-6
• MDL Number: MFCD18204825
• PubChem SID: 162036465
• PubChem CID: 12367769

CALCULATED PROPERTIES

• Acid pKa: 11.6079445
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1033026
• LogD (pH = 7.4): 1.1154184
• Log P: 1.1156002
• Molar Refractivity: 40.6901 cm^3
• Polarizability: 16.500769 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%