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

• ChemBase ID: 247225
• Molecular Formular: C11H12Cl2O2
• Molecular Mass: 247.11778
• Monoisotopic Mass: 246.02143498
• SMILES: c12c(cc(cc1Cl)CCCl)OCCCO2
• Canonical SMILES: ClCCc1cc2OCCCOc2c(c1)Cl
• InChI: InChI=1S/C11H12Cl2O2/c12-3-2-8-6-9(13)11-10(7-8)14-4-1-5-15-11/h6-7H,1-5H2
• InChIKey: HYNZCZHGWPSOSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20432657
• PubChem SID: 164303135
• PubChem CID: 64868124

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0262861
• LogD (pH = 7.4): 3.0262861
• Log P: 3.0262861
• Molar Refractivity: 61.3075 cm^3
• Polarizability: 23.84804 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.75

Product Information

• Purity: 95%