CAS No.: 33213-65-9 — beta-Endosulfan (β-硫丹)

1. Primary Information

English name:	beta-Endosulfan
CAS No.:	33213-65-9
Molecular formula:	C₉H₆Cl₆O₃S
Molecular weight:	406.9 g/mol
SMILES:	C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl
Structural class:
Other identifiers:	alpha Endosulfan alpha-Endosulfan beta Endosulfan beta-Endosulfan Endosulfan

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1.2ml	1000μg/ml in n-hexane	208	2-8℃	in stock	-
Kehua Intelligence	1.2ml	100μg/ml in n-hexane	80	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 25 27 0 1 0 0 0 0 0999 V2000 -1.5695 2.7570 0.6348 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5694 -2.7574 0.6331 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6368 -0.0003 0.6519 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6872 -0.0010 2.7698 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4472 1.7138 -2.5062 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4468 -1.7122 -2.5074 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5816 0.0000 -0.3813 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7816 1.2207 0.3024 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7816 -1.2207 0.3025 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9682 0.0000 0.1910 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4198 0.7918 0.6293 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4198 -0.7920 0.6289 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0678 1.1223 0.2478 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0677 -1.1225 0.2472 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8630 -0.0003 0.9859 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2819 0.6696 -1.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2818 -0.6689 -1.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4832 1.4813 -0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4833 -1.4813 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6110 1.1059 1.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6108 -1.1064 1.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4229 1.2101 -1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3426 2.5665 -0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3429 -2.5666 -0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4231 -1.2100 -1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 11 20 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 16 17 2 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(1S,2R,8S,9R)-1,9,10,11,12,12-hexachloro-4,6-dioxa-5λ4-thiatricyclo[7.2.1.02,8]dodec-10-ene 5-oxide

4.2 InChI

InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2/t3-,4+,7-,8+,19?

4.3 InChIKey

RDYMFSUJUZBWLH-AZVNHNRSSA-N

4.4 Canonical SMILES

C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl

4.5 Isomeric SMILES

C1[C@@H]2[C@H](COS(=O)O1)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)