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Captan
CAS: 133-06-2 | C9H8Cl3NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
133-06-2
Molecular Formula:
C9H8Cl3NO2S
Molecular Mass:
300.59 g/mol
Names and Synonyms:
Captan
1H-Isoindole-1,3(2H)-dione, 3a,4,7,7a-tetrahydro-2-[(trichloromethyl)thio]-
4-Cyclohexene-1,2-dicarboximide, N-[(trichloromethyl)thio]-
3a,4,7,7a-Tetrahydro-2-[(trichloromethyl)thio]-1H-isoindole-1,3(2H)-dione
SR 406
Amercide
Captan
Flit 406
Fungus Ban Type II
Orthocide 7.5
Orthocide 406
Orthocide
Stauffer captan
N-Trichloromethylmercapto-4-cyclohexene-1,2-dicarboximide
N-[(Trichloromethyl)thio]-4-cyclohexene-1,2-dicarboximide
N-[(Trichloromethyl)thio]tetrahydrophthalimide
N-Trichloromethylthio-3a,4,7,7a-tetrahydrophthalimide
Vancide 89
Vangard K
Esso fungicide 406
Malipur
Captan 50W
Neracid
Captaf 85W
Orthocide 50
Glyodex 37-22
Vancide 89RE
N-Trichloromethylthio-4-cyclohexene-1,2-dicarboximide
Orthocide 75
Orthocide 83
Aacaptan
Kaptan
Captaf
Captex
Merpan
Hexacap
N-[(Trichloromethyl)thio]-Δ4-tetrahydrophthalimide
Osocide
Bangton
Trimegol
Rallis captaf
Buvisild K
Captadin
Deltan
Radocaptan
Captab
Orthocide 75W
Orthocide S 50
Orthocide 83RP
Kaptazor
Zenecal
Bangtan
Ugecap 83
Ugecap
NSC 36726
Captan 4L
Venturin
Micro-Chek 12
Crystal 50
Crystal 50 WDG
Captan 50WP
Kaptan 50WP
Kejundan
Captan 80WDG
2-[(Trichloromethyl)sulfanyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione
Identifiers:
SMILES:
O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)Cl
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
Key Properties
Melting Point
178 °C
CAS Common Chemistry
Density
1.74 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 300.59 g/mol | CAS Common Chemistry |
| 300.59399999999994 g/mol | RDKit | |
| 298.934132536 g/mol | RDKit | |
| Density | 1.74 g/cm³ | CAS Common Chemistry |
| 1.74 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Captan | CAS Common Chemistry |
| Canonical SMILES | O=C1N(SC(Cl)(Cl)Cl)C(=O)C2CC=CCC12 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=LDVVMCZRFWMZSG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 178 °C | CAS Common Chemistry |
| Name | Captan | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.38 Ų | RDKit |
| LogP | 2.9135000000000018 | RDKit |
| Molar Refractivity | 65.08800000000002 | RDKit |
