trichloro(1,2-13C2)acetyl chloride

• ChemBase ID: 178930
• Molecular Formular: C2Cl4O
• Molecular Mass: 183.81810968
• Monoisotopic Mass: 181.87703502
• SMILES: Cl[13C]([13C](=O)Cl)(Cl)Cl
• Canonical SMILES: Cl[13C](=O)[13C](Cl)(Cl)Cl
• InChI: InChI=1S/C2Cl4O/c3-1(7)2(4,5)6/i1+1,2+1
• InChIKey: PVFOMCVHYWHZJE-ZDOIIHCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trichloro(1,2-^1^3C₂)acetyl chloride
• IUPAC Traditional name: trichloro(1,2-^1^3C₂)acetyl chloride
• Synonyms: Trichloroacetyl Chloride-13C2

Database IDs

• CAS Number: 165399-57-5
• PubChem SID: 164234840
• PubChem CID: 10058193

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0623724
• LogD (pH = 7.4): 2.0623724
• Log P: 2.0623724
• Molar Refractivity: 32.0168 cm^3
• Polarizability: 12.388826 Å^3
• Polar Surface Area: 17.07 Å^2

DETAILS

Toronto Research Chemicals - T773842

A labelled catalyst used in the polymerization of styrene (S687790) and other monomers via ionic reactions.

REFERENCES

• Sakota N. et al.: Makromolek., Chem., 129, 56 (1969)
• Idaka, Y. et al.: Macromol., 20, 1364 (1969)