9-chloro-3,4-dihydro-2H-1,5-benzodioxepine-7-carbonitrile

• ChemBase ID: 249587
• Molecular Formular: C10H8ClNO2
• Molecular Mass: 209.62902
• Monoisotopic Mass: 209.02435618
• SMILES: c12c(cc(C#N)cc1Cl)OCCCO2
• Canonical SMILES: N#Cc1cc2OCCCOc2c(c1)Cl
• InChI: InChI=1S/C10H8ClNO2/c11-8-4-7(6-12)5-9-10(8)14-3-1-2-13-9/h4-5H,1-3H2
• InChIKey: JRRIILKHMRCTNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-chloro-3,4-dihydro-2H-1,5-benzodioxepine-7-carbonitrile
• IUPAC Traditional name: 9-chloro-3,4-dihydro-2H-1,5-benzodioxepine-7-carbonitrile
• Synonyms: 9-chloro-3,4-dihydro-2H-1,5-benzodioxepine-7-carbonitrile

Database IDs

• MDL Number: MFCD06655928
• PubChem SID: 164305497
• PubChem CID: 4962510

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.006479
• LogD (pH = 7.4): 2.006479
• Log P: 2.006479
• Molar Refractivity: 52.4072 cm^3
• Polarizability: 20.244823 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 112°C
• Hydrophobicity(logP): 2.708

Product Information

• Purity: 95%