2-(1,3-benzoxazol-2-yl)acetonitrile

• ChemBase ID: 255372
• Molecular Formular: C9H6N2O
• Molecular Mass: 158.15674
• Monoisotopic Mass: 158.04801282
• SMILES: n1c(oc2c1cccc2)CC#N
• Canonical SMILES: N#CCc1nc2c(o1)cccc2
• InChI: InChI=1S/C9H6N2O/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5H2
• InChIKey: NGUJPJCKRWSDCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzoxazol-2-yl)acetonitrile
• IUPAC Traditional name: 2-(1,3-benzoxazol-2-yl)acetonitrile
• Synonyms: 1,3-benzoxazol-2-ylacetonitrile

Database IDs

• CAS Number: 15344-56-6
• MDL Number: MFCD00160031
• PubChem SID: 164311282
• PubChem CID: 843325

CALCULATED PROPERTIES

• Acid pKa: 10.457075
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3931026
• LogD (pH = 7.4): 1.3927271
• Log P: 1.3931074
• Molar Refractivity: 42.4872 cm^3
• Polarizability: 17.347418 Å^3
• Polar Surface Area: 49.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 0.837

Product Information

• Purity: 95%