6-chloro-7-(chloromethyl)-2,3-dihydro-1,4-benzodioxine

• ChemBase ID: 245399
• Molecular Formular: C9H8Cl2O2
• Molecular Mass: 219.06462
• Monoisotopic Mass: 217.99013486
• SMILES: c1c2c(cc(c1Cl)CCl)OCCO2
• Canonical SMILES: ClCc1cc2OCCOc2cc1Cl
• InChI: InChI=1S/C9H8Cl2O2/c10-5-6-3-8-9(4-7(6)11)13-2-1-12-8/h3-4H,1-2,5H2
• InChIKey: QZNUTAJVRZNVNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-7-(chloromethyl)-2,3-dihydro-1,4-benzodioxine
• IUPAC Traditional name: 6-chloro-7-(chloromethyl)-2,3-dihydro-1,4-benzodioxine
• Synonyms: 6-chloro-7-(chloromethyl)-2,3-dihydro-1,4-benzodioxine

Database IDs

• MDL Number: MFCD11206235
• PubChem SID: 164301309
• PubChem CID: 43152803

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.677665
• LogD (pH = 7.4): 2.677665
• Log P: 2.677665
• Molar Refractivity: 51.6871 cm^3
• Polarizability: 20.24753 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.412

Product Information

• Purity: 95%