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

• ChemBase ID: 113702
• Molecular Formular: C9H7N3
• Molecular Mass: 157.17198
• Monoisotopic Mass: 157.06399724
• SMILES: n1cn(c2c1cccc2)CC#N
• Canonical SMILES: N#CCn1cnc2c1cccc2
• InChI: InChI=1S/C9H7N3/c10-5-6-12-7-11-8-3-1-2-4-9(8)12/h1-4,7H,6H2
• InChIKey: XLOWJKLTSYXFME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-1-yl)acetonitrile
• IUPAC Traditional name: 2-(1,3-benzodiazol-1-yl)acetonitrile
• Synonyms: 1H-Benzimidazol-1-ylacetonitrile; 2-(1H-1,3-benzodiazol-1-yl)acetonitrile

Database IDs

• CAS Number: 4414-74-8
• MDL Number: MFCD00590873
• PubChem SID: 162098046
• PubChem CID: 4736769

CALCULATED PROPERTIES

• Acid pKa: 11.919457
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.76299745
• LogD (pH = 7.4): 1.014239
• Log P: 1.0191122
• Molar Refractivity: 44.9291 cm^3
• Polarizability: 18.18546 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.166
• Hydrophobicity(logP): 0.719

Product Information

• Purity: 95%; 95+%