alpha-Thiodan

Base Information

• Chemical Name: alpha-Thiodan
• CAS No.: 959-98-8
• Molecular Formula: C₉H₆Cl₆O₃S
• Molecular Weight: 406.929
• UN Number: 2761
• Mol file: 959-98-8.mol

Synonyms:alpha Endosulfan;alpha-Endosulfan;beta Endosulfan;beta-Endosulfan;Endosulfan;Thiodan;Thiodon;Thiotox

Chemical Property of alpha-Thiodan

Chemical Property:

• Appearance/Colour: Brown crystals
• Vapor Pressure: 4.58 x 10-5 mmHg at 25 °C (subcooled liquid vapor pressure calculated from GC retention time data,Hinckley et al., 1990)
• Melting Point: 109°C
• Refractive Index: 1.674
• Boiling Point: 449.738 °C at 760 mmHg
• Flash Point: 225.794 °C
• PSA: 54.74000
• Density: 1.95 g/cm³
• LogP: 4.55550
• Storage Temp.: APPROX 4°C
• Water Solubility.: (mg/L):0.51 at 20 °C (shake flask-GC, Bowman and Sans, 1983) 0.53 at 25 °C (extraction-GLC, Weil et al., 1974)
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 405.813931
• Heavy Atom Count: 19
• Complexity: 470
• Transport DOT Label: Poison

Purity/Quality:

99.9% ^*data from raw suppliers

α-Endosulfan ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T,N,Xn,F
• Hazard Codes: T,N,Xn,F
• Statements: 24/25-36-50/53-25-67-65-62-51/53-48/20-38-11
• Safety Statements: 36/37-45-60-61-62-33-29-16-9

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Pesticides -> Organochlorine Pesticides
• Canonical SMILES: C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl
• Isomeric SMILES: C1[C@@H]2[C@H](COS(=O)O1)C3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl
• Physical properties: Colorless to brown crystals or flakes with a mild odor similar to terpene or sulfur dioxide.

Technology Process of alpha-Thiodan

There total 4 articles about alpha-Thiodan which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

→ (1R,2R,9S)-1,9,10,11,12,12-Hexachloro-4,6-dioxa-5-thia-tricyclo[7.2.1.02,8]dodec-10-ene 5-oxide (115-29-7,959-98-8,33213-65-9,115459-37-5,8003-45-0)

Guidance literature:

Diol (IV), SOCl2;

Reference yield:

beta-endosulfan (33213-65-9,8003-45-0) → ((1R,2R,3S,4S)-1,4,5,6,7,7-Hexachloro-3-hydroxymethyl-bicyclo[2.2.1]hept-5-en-2-yl)-methanol (26382-16-1) + (1R,2R,6S,7S)-1,7,8,9,10,10-Hexachloro-4-oxa-tricyclo[5.2.1.02,6]dec-8-en-3-ol (1021-19-8,13447-75-1,83679-28-1) + endosulfdanesulfate (83601-84-7) + alpha-endosulfan (959-98-8,8003-45-0)

Guidance literature:

In methanol; for 20h; Product distribution; Irradiation;

Reference yield:

1,2,3,4,7,7-hexachloro-5,6-di(hydroxymethyl)bicyclo<2.2.1>hept-2-ene (17378-23-3) → 6,7,8,9,10,10-hexachloro-1,5,5a,6,9,9a-hexahydro-6,9-methano-2,4,3-benzodioxathiepin-3-oxide (959-98-8,8003-45-0) + endosulfan II (33213-65-9,8003-45-0)

Guidance literature:

With thionyl chloride;

upstream raw materials:

1,2,3,4,7,7-hexachloro-5,6-di(hydroxymethyl)bicyclo<2.2.1>hept-2-ene

beta-endosulfan

Downstream raw materials:

(1R,2R,6S,7S)-1,7,8,9,10,10-Hexachloro-4-oxa-tricyclo[5.2.1.0^2,6]dec-8-ene

((1R,2R,3S,4S)-1,4,5,6,7,7-Hexachloro-3-hydroxymethyl-bicyclo[2.2.1]hept-5-en-2-yl)-methanol

(1R,2R,6S,7S)-1,7,8,9,10,10-Hexachloro-4-oxa-tricyclo[5.2.1.0^2,6]dec-8-en-3-ol

endosulfdanesulfate

Refernces