2-(8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetonitrile

• ChemBase ID: 252180
• Molecular Formular: C10H8ClNO2
• Molecular Mass: 209.62902
• Monoisotopic Mass: 209.02435618
• SMILES: c12c(cc(cc1Cl)CC#N)OCCO2
• Canonical SMILES: N#CCc1cc2OCCOc2c(c1)Cl
• InChI: InChI=1S/C10H8ClNO2/c11-8-5-7(1-2-12)6-9-10(8)14-4-3-13-9/h5-6H,1,3-4H2
• InChIKey: PLXDXLOOUYKIEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetonitrile
• IUPAC Traditional name: 2-(8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetonitrile
• Synonyms: 2-(8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetonitrile

Database IDs

• MDL Number: MFCD08246114
• PubChem SID: 164308090
• PubChem CID: 9207756

CALCULATED PROPERTIES

• Acid pKa: 13.389856
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7861202
• LogD (pH = 7.4): 1.7861197
• Log P: 1.7861202
• Molar Refractivity: 52.1071 cm^3
• Polarizability: 20.09925 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 2.272

Product Information

• Purity: 95%