3-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanenitrile

• ChemBase ID: 86537
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: n1(c(=O)oc2ccccc12)CCC#N
• Canonical SMILES: N#CCCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C10H8N2O2/c11-6-3-7-12-8-4-1-2-5-9(8)14-10(12)13/h1-2,4-5H,3,7H2
• InChIKey: CAVKDMJWXRXNJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanenitrile
• IUPAC Traditional name: 3-(2-oxo-1,3-benzoxazol-3-yl)propanenitrile
• Synonyms: 3-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanenitrile; 3-(2-oxo-1,3-benzoxazol-3(2H)-yl)propanenitrile

Database IDs

• CAS Number: 13610-55-4
• MDL Number: MFCD00052165
• PubChem SID: 162073653
• PubChem CID: 2799290

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9686376
• LogD (pH = 7.4): 0.9686376
• Log P: 0.9686376
• Molar Refractivity: 49.1434 cm^3
• Polarizability: 18.70028 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-120°C
• Hydrophobicity(logP): 0.771

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%; 97%