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

• ChemBase ID: 246958
• Molecular Formular: C10H10Cl2O2
• Molecular Mass: 233.0912
• Monoisotopic Mass: 232.00578492
• SMILES: c1c2c(cc(c1Cl)CCl)OCCCO2
• Canonical SMILES: ClCc1cc2OCCCOc2cc1Cl
• InChI: InChI=1S/C10H10Cl2O2/c11-6-7-4-9-10(5-8(7)12)14-3-1-2-13-9/h4-5H,1-3,6H2
• InChIKey: PDKAMEQXONRQCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-8-(chloromethyl)-3,4-dihydro-2H-1,5-benzodioxepine
• IUPAC Traditional name: 7-chloro-8-(chloromethyl)-3,4-dihydro-2H-1,5-benzodioxepine
• Synonyms: 7-chloro-8-(chloromethyl)-3,4-dihydro-2H-1,5-benzodioxepine

Database IDs

• MDL Number: MFCD11206253
• PubChem SID: 164302868
• PubChem CID: 43152838

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: 22.071863 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 3.571

Product Information

• Purity: 95%