4-chloro-6-(chloromethyl)-2H-1,3-benzodioxole

• ChemBase ID: 252083
• Molecular Formular: C8H6Cl2O2
• Molecular Mass: 205.03804
• Monoisotopic Mass: 203.97448479
• SMILES: c12c(OCO2)cc(cc1Cl)CCl
• Canonical SMILES: ClCc1cc(Cl)c2c(c1)OCO2
• InChI: InChI=1S/C8H6Cl2O2/c9-3-5-1-6(10)8-7(2-5)11-4-12-8/h1-2H,3-4H2
• InChIKey: HIBLZHMSBAYVEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(chloromethyl)-2H-1,3-benzodioxole
• IUPAC Traditional name: 4-chloro-6-(chloromethyl)-2H-1,3-benzodioxole
• Synonyms: 4-chloro-6-(chloromethyl)-1,3-benzodioxole

Database IDs

• MDL Number: MFCD08444213
• PubChem SID: 164307993
• PubChem CID: 16227093

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.787766
• LogD (pH = 7.4): 2.787766
• Log P: 2.787766
• Molar Refractivity: 46.4966 cm^3
• Polarizability: 18.44629 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 3.054

Product Information

• Purity: 95%