methyl 2-methyl-2-{[(1,2,2,2-tetrachloroethoxy)carbonyl]oxy}propanoate

• ChemBase ID: 174335
• Molecular Formular: C8H10Cl4O5
• Molecular Mass: 327.974
• Monoisotopic Mass: 325.92823414
• SMILES: C(OC(=O)OC(C(=O)OC)(C)C)(Cl)C(Cl)(Cl)Cl
• Canonical SMILES: COC(=O)C(OC(=O)OC(C(Cl)(Cl)Cl)Cl)(C)C
• InChI: InChI=1S/C8H10Cl4O5/c1-7(2,5(13)15-3)17-6(14)16-4(9)8(10,11)12/h4H,1-3H3
• InChIKey: WYSFBJLDAOCHKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methyl-2-{[(1,2,2,2-tetrachloroethoxy)carbonyl]oxy}propanoate
• IUPAC Traditional name: methyl 2-methyl-2-{[(1,2,2,2-tetrachloroethoxy)carbonyl]oxy}propanoate
• Synonyms: [2-(2-Methoxycarbonyl)propyl]-1’,2’,2’,2’-tetrachloroethylcarbonate; 2-Methyl-2-[[(1,2,2,2-tetrachloroethoxy)carbonyl]oxy]propanoic Acid Methyl Ester

Database IDs

• CAS Number: 160651-93-4
• PubChem SID: 164230245
• PubChem CID: 15765796

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.571937
• LogD (pH = 7.4): 3.571937
• Log P: 3.571937
• Molar Refractivity: 63.6193 cm^3
• Polarizability: 25.628946 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Off-White Solid