CAS No.: 133-06-2 — Captan (-)

1. Primary Information

English name:	Captan
CAS No.:	133-06-2
Molecular formula:	C₉H₈Cl₃NO₂S
Molecular weight:	300.6 g/mol
SMILES:	C1C=CCC2C1C(=O)N(C2=O)SC(Cl)(Cl)Cl
Structural class:
Other identifiers:	Captan N Trichloromethylthio 4 cyclohexane 1,2 dicarboximide N-Trichloromethylthio-4-cyclohexane-1,2-dicarboximide Vancide 89

2. Suppliers & Pricing

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

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 24 25 0 1 0 0 0 0 0999 V2000 3.0279 -1.1629 1.2097 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6981 0.2247 -0.7144 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7482 1.7181 0.8296 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8432 -0.1334 -1.3203 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1790 2.1104 -0.6183 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3472 -2.4390 0.1217 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4160 -0.1546 -0.4315 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3800 0.5631 0.8332 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5060 -0.9485 0.6010 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6796 1.3603 0.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5308 -1.3580 -0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3352 0.9790 -0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1222 -1.3103 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7359 0.8006 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6688 -0.4098 -0.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0566 0.1604 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9008 0.7377 1.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7071 -1.4606 1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4837 2.3984 0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1004 1.3963 1.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9384 -2.3393 -0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0491 -1.5022 -1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6091 1.4193 -0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4821 -0.7347 -1.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 3 16 1 0 0 0 0 4 7 1 0 0 0 0 4 16 1 0 0 0 0 5 12 2 0 0 0 0 6 13 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 14 15 2 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

4.2 InChI

InChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2

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)

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)