2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetonitrile

• ChemBase ID: 257389
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: N#CCc1cc2c(OCCO2)cc1
• Canonical SMILES: N#CCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C10H9NO2/c11-4-3-8-1-2-9-10(7-8)13-6-5-12-9/h1-2,7H,3,5-6H2
• InChIKey: ZONLKONEGHMVBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetonitrile
• IUPAC Traditional name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetonitrile
• Synonyms: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetonitrile

Database IDs

• MDL Number: MFCD06253585
• PubChem SID: 164313299
• PubChem CID: 4737346

CALCULATED PROPERTIES

• Acid pKa: 13.888447
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1820755
• LogD (pH = 7.4): 1.1820754
• Log P: 1.1820755
• Molar Refractivity: 47.3023 cm^3
• Polarizability: 18.163822 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.488

Product Information

• Purity: 95%