1,1,3,4,4-Pentachloro-1,3-Butadiene
[CAS# 21400-41-9]

Identification

• Name: 1,1,3,4,4-Pentachloro-1,3-Butadiene
• Synonyms: 1,3-Butadiene, Pentachloro-; Pentachlorobutadiene; 1,3-Butadiene, 1,1,2,4,4-Pentachloro-
• Molecular Formula: C₄HCl₅
• Molecular Weight: 226.32
• CAS Registry Number: 21400-41-9
• SMILES: C(Cl)(=C(Cl)Cl)C=C(Cl)Cl
• InChI: 1S/C4HCl5/c5-2(4(8)9)1-3(6)7/h1H
• InChIKey: WVFBDVFCOCLEFM-UHFFFAOYSA-N

Properties

• Density: 1.639g/cm³ (Cal.)
• Boiling point: 209.855°C at 760 mmHg (Cal.)
• Flash point: 81.011°C (Cal.)

References

• (1): Igor V. Tetko, Vsevolod Yu. Tanchuk, Tamara N. Kasheva, and Alessandro E. P. Villa. Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices, J. Chem. Inf. Comput. Sci., 2001, 41 (6), pp 1488–1493