2,3-dihydro-1,4-benzodioxine-5-carbonitrile

• ChemBase ID: 101073
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: c12c(C#N)cccc1OCCO2
• Canonical SMILES: N#Cc1cccc2c1OCCO2
• InChI: InChI=1S/C9H7NO2/c10-6-7-2-1-3-8-9(7)12-5-4-11-8/h1-3H,4-5H2
• InChIKey: WNNQCWLSQDNACP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1,4-benzodioxine-5-carbonitrile
• IUPAC Traditional name: 2,3-dihydro-1,4-benzodioxine-5-carbonitrile
• Synonyms: 2,3-dihydro-1,4-benzodioxine-5-carbonitrile; 2,3-Dihydrobenzo[b][1,4]dioxine-5-carbonitrile

Database IDs

• CAS Number: 148703-14-4
• MDL Number: MFCD01116986
• PubChem SID: 162087481
• PubChem CID: 2795043

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: 16.477116 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%