2-(2H-1,3-benzodioxol-5-yloxy)acetonitrile

• ChemBase ID: 308216
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: N#CCOc1cc2c(OCO2)cc1
• Canonical SMILES: N#CCOc1ccc2c(c1)OCO2
• InChI: InChI=1S/C9H7NO3/c10-3-4-11-7-1-2-8-9(5-7)13-6-12-8/h1-2,5H,4,6H2
• InChIKey: QOEUHSPBSQPZEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yloxy)acetonitrile
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yloxy)acetonitrile
• Synonyms: (1,3-benzodioxol-5-yloxy)acetonitrile

Database IDs

• CAS Number: 72955-89-6
• MDL Number: MFCD07658437

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9747402
• LogD (pH = 7.4): 0.9747402
• Log P: 0.9747402
• Molar Refractivity: 43.352 cm^3
• Polarizability: 17.042925 Å^3
• Polar Surface Area: 51.48 Å^2