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

• ChemBase ID: 308143
• Molecular Formular: C9H6N2O2
• Molecular Mass: 174.15614
• Monoisotopic Mass: 174.04292744
• SMILES: c1(=O)n(c2c(o1)cccc2)CC#N
• Canonical SMILES: N#CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C9H6N2O2/c10-5-6-11-7-3-1-2-4-8(7)13-9(11)12/h1-4H,6H2
• InChIKey: PLMOULRJKCIGCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 13610-48-5
• MDL Number: MFCD00268741

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.73162484
• LogD (pH = 7.4): 0.73162484
• Log P: 0.73162484
• Molar Refractivity: 44.444 cm^3
• Polarizability: 16.86916 Å^3
• Polar Surface Area: 53.33 Å^2