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

• ChemBase ID: 247812
• Molecular Formular: C9H6ClNO2
• Molecular Mass: 195.60244
• Monoisotopic Mass: 195.00870612
• SMILES: c12c(cc(C#N)cc1Cl)OCCO2
• Canonical SMILES: N#Cc1cc2OCCOc2c(c1)Cl
• InChI: InChI=1S/C9H6ClNO2/c10-7-3-6(5-11)4-8-9(7)13-2-1-12-8/h3-4H,1-2H2
• InChIKey: CEFHZQNIGUDOMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2,3-dihydro-1,4-benzodioxine-6-carbonitrile
• IUPAC Traditional name: 8-chloro-2,3-dihydro-1,4-benzodioxine-6-carbonitrile
• Synonyms: 8-chloro-2,3-dihydro-1,4-benzodioxine-6-carbonitrile

Database IDs

• MDL Number: MFCD06655478
• PubChem SID: 164303722
• PubChem CID: 4962054

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9465193
• LogD (pH = 7.4): 1.9465193
• Log P: 1.9465193
• Molar Refractivity: 47.5418 cm^3
• Polarizability: 18.417177 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 2.549

Product Information

• Purity: 95%