2,3-dihydro-1,4-benzodioxine-6-carbonitrile

• ChemBase ID: 87021
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: N#Cc1cc2c(cc1)OCCO2
• Canonical SMILES: N#Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C9H7NO2/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5H,3-4H2
• InChIKey: JGSRMKGBXNXODT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1,4-benzodioxine-6-carbonitrile
• IUPAC Traditional name: 2,3-dihydro-1,4-benzodioxine-6-carbonitrile
• Synonyms: 2,3-Dihydro-1,4-benzodioxine-6-carbonitrile

Database IDs

• CAS Number: 19102-07-9
• MDL Number: MFCD00221462
• PubChem SID: 162074137
• PubChem CID: 2801439

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3424746
• LogD (pH = 7.4): 1.3424746
• Log P: 1.3424746
• Molar Refractivity: 42.737 cm^3
• Polarizability: 16.474308 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 1.674

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%