1,2-benzoxazole-5-carbonitrile

• ChemBase ID: 810686
• Molecular Formular: C8H4N2O
• Molecular Mass: 144.13016
• Monoisotopic Mass: 144.03236276
• SMILES: c12oncc1cc(cc2)C#N
• Canonical SMILES: N#Cc1ccc2c(c1)cno2
• InChI: InChI=1S/C8H4N2O/c9-4-6-1-2-8-7(3-6)5-10-11-8/h1-3,5H
• InChIKey: VRHUIZYTEZZZCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-benzoxazole-5-carbonitrile
• IUPAC Traditional name: 1,2-benzoxazole-5-carbonitrile
• Synonyms: 5-CYANO-1,2-BENZISOXAZOLE

Database IDs

• CAS Number: 735294-23-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2127652
• LogD (pH = 7.4): 1.2127653
• Log P: 1.2127653
• Molar Refractivity: 39.5493 cm^3
• Polarizability: 15.662745 Å^3
• Polar Surface Area: 49.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%