6-chloro-8-(chloromethyl)-3,4-dihydro-2H-1,5-benzodioxepine

• ChemBase ID: 249494
• Molecular Formular: C10H10Cl2O2
• Molecular Mass: 233.0912
• Monoisotopic Mass: 232.00578492
• SMILES: c12c(cc(cc1Cl)CCl)OCCCO2
• Canonical SMILES: ClCc1cc2OCCCOc2c(c1)Cl
• InChI: InChI=1S/C10H10Cl2O2/c11-6-7-4-8(12)10-9(5-7)13-2-1-3-14-10/h4-5H,1-3,6H2
• InChIKey: LNFCBUZYKZEFBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-8-(chloromethyl)-3,4-dihydro-2H-1,5-benzodioxepine
• IUPAC Traditional name: 6-chloro-8-(chloromethyl)-3,4-dihydro-2H-1,5-benzodioxepine
• Synonyms: 6-chloro-8-(chloromethyl)-3,4-dihydro-2H-1,5-benzodioxepine

Database IDs

• MDL Number: MFCD06655852
• PubChem SID: 164305404
• PubChem CID: 4962429

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.737625
• LogD (pH = 7.4): 2.737625
• Log P: 2.737625
• Molar Refractivity: 56.5525 cm^3
• Polarizability: 22.093315 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62°C
• Hydrophobicity(logP): 3.571

Product Information

• Purity: 95%