2,1,3-benzoxadiazole-5-carbonitrile

• ChemBase ID: 91007
• Molecular Formular: C7H3N3O
• Molecular Mass: 145.11822
• Monoisotopic Mass: 145.02761173
• SMILES: o1nc2ccc(cc2n1)C#N
• Canonical SMILES: N#Cc1ccc2c(c1)non2
• InChI: InChI=1S/C7H3N3O/c8-4-5-1-2-6-7(3-5)10-11-9-6/h1-3H
• InChIKey: KTYXSXUKPAXKOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,1,3-benzoxadiazole-5-carbonitrile
• IUPAC Traditional name: 2,1,3-benzoxadiazole-5-carbonitrile
• Synonyms: Benzofurazan-5-carbonitrile; 5-Cyano-2,1,3-benzoxadiazole; 2,1,3-Benzoxadiazole-5-carbonitrile 98%

Database IDs

• CAS Number: 54286-62-3
• MDL Number: MFCD00206789
• PubChem SID: 162077711
• PubChem CID: 2735452

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1793647
• LogD (pH = 7.4): 1.1793647
• Log P: 1.1793647
• Molar Refractivity: 37.8564 cm^3
• Polarizability: 14.804651 Å^3
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-88°C

Safety Information

• Storage Warning: Toxic/Harmful