1,3-dichloro-2-(2,3-dichloropropoxy)propane

• ChemBase ID: 167075
• Molecular Formular: C6H10Cl4O
• Molecular Mass: 239.955
• Monoisotopic Mass: 237.94857566
• SMILES: ClCC(OCC(CCl)Cl)CCl
• Canonical SMILES: ClCC(OCC(CCl)Cl)CCl
• InChI: InChI=1S/C6H10Cl4O/c7-1-5(10)4-11-6(2-8)3-9/h5-6H,1-4H2
• InChIKey: CGTOLZSVWKPITO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-2-(2,3-dichloropropoxy)propane
• IUPAC Traditional name: 1,3-dichloro-2-(2,3-dichloropropoxy)propane
• Synonyms: 1,2-Dichloro-3-[2-chloro-1-(chloromethyl)ethoxy]propane; 1,3-Dichloroisopropyl-2,3-dichloropropyl Ether

Database IDs

• CAS Number: 59440-90-3
• PubChem SID: 162261208
• PubChem CID: 93324

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9020429
• LogD (pH = 7.4): 2.9020429
• Log P: 2.9020429
• Molar Refractivity: 49.7261 cm^3
• Polarizability: 20.033192 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: White Low Melting Solid

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - D434855

Chlorinated propyl ether, and known byproduct of chlorohydrin synthesis. A common contaminant in waste waters.

REFERENCES

• Franke, S., et al.: Marine Poll. Bull., 36, 546 (1998)
• Wennrich, L., et al.: Int. J. Environ. Anal. Chem., 73, 31 (1998)