hexachlorobuta-1,3-diene

• ChemBase ID: 87297
• Molecular Formular: C4Cl6
• Molecular Mass: 260.7608
• Monoisotopic Mass: 257.81311608
• SMILES: ClC(=C(C(=C(Cl)Cl)Cl)Cl)Cl
• Canonical SMILES: ClC(=C(Cl)Cl)C(=C(Cl)Cl)Cl
• InChI: InChI=1S/C4Cl6/c5-1(3(7)8)2(6)4(9)10
• InChIKey: RWNKSTSCBHKHTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexachlorobuta-1,3-diene
• IUPAC Traditional name: hexachlorobutadiene
• Synonyms: Perchlorobuta-1,3-diene; Hexachlorobuta-1,3-diene; Perchlorobutadiene; Hexachloro-1,3-butadiene; HEXACHLORO-1,3-BUTADIENE; HCBD; HCDD; PerchlorobutadienD; perchloro-1,3-butadienD; tripen; Hexachlorobutadiene; 1,1,2,3,4,4-Hexachloro-1,3-butadiene; Hexachlorobutadiene; C 46; HCB; NSC 3701; Perchloro-1,3-butadiene; 全氯丁二烯; 六氯-1,3-丁二烯

Database IDs

• CAS Number: 87-68-3
• EC Number: 201-765-5
• MDL Number: MFCD00000836
• Beilstein Number: 1766570
• Merck Index: 144678
• PubChem SID: 24847075; 24869044; 162074408; 24872073
• PubChem CID: 6901
• CHEMBL: 389950
• Chemspider ID: 6635
• KEGG ID: C11091
• Unique Ingredient Identifier: CQ8AAO9MO1
• Wikipedia Title: Hexachlorobutadiene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6162076
• LogD (pH = 7.4): 3.6162076
• Log P: 3.6162076
• Molar Refractivity: 70.526 cm^3
• Polarizability: 19.164675 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colorless liquid
• Melting Point: -20°C; -21°C; -22 - -19 ℃; -22 to -19°C; -22--19 °C(lit.)
• Boiling Point: 210-220 °C(lit.); 210-220 ℃; 210-220°C; 212°C; 215°C
• Density: 1.5542 g/ml; 1.665; 1.665 g/mL at 25 °C(lit.); 1.665 g/mL at 25 ℃; 1.680
• Refractive Index: 1.555; 1.5550; n20/D 1.555(lit.)
• Vapor Pressure: 0.2 mmHg ( 20 °C)

Safety Information

• Storage Warning: Toxic/Irritant/Corrosive/Carcinogenic/Teratogenic
• RTECS: EJ0700000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2279; UN2279
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 23/24/25-36/38-40-50/53-63; 24/25-34-40; R:19-25-27-40
• Safety Statements: 26-36/37/39-45; 26-36/37-45-60-61; S:28-36/37/39-45-53
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H310-H315-H318-H351; H301-H311-H331-H315-H319-H351-H361-H400-H410
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501A; P280-P301 + P310-P302 + P350-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2279 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 96%; 97%
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 5000 mg
• Linear Formula: CCl2=CClCCl=CCl2

DETAILS

MP Biomedicals - 05214544

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 112194

Packaging
5, 100 g in glass bottle

Sigma Aldrich - 45525

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - H290765

Hexachloro-1,3-butadiene is used as an urinary biomarker as a tool for early screening of potential kidney toxicity. Hexachloro-1,3-butadiene (HCBD) causes kidney injury.

REFERENCES

• Wolf, C., et al.: J. Pharmacol. Exp. Ther., 228, 202 (1984)
• Birner, G., et al.: Toxicol. Appl. Pharmacol., 132, 203 (1984)
• Kirby, G., et al.: Toxicol. Pathol., 23, 303 (1984)
• Kharasch, E., et al.: Toxicol. Sci., 90, 419 (1984)