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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 Weight:
300.59399999999994 g/mol
Names and Synonyms:
Captan
Synonym
1H-Isoindole-1,3(2H)-dione, 3a,4,7,7a-tetrahydro-2-[(trichloromethyl)thio]-
Synonym
4-Cyclohexene-1,2-dicarboximide, N-[(trichloromethyl)thio]-
Synonym
3a,4,7,7a-Tetrahydro-2-[(trichloromethyl)thio]-1H-isoindole-1,3(2H)-dione
Synonym
SR 406
Synonym
Amercide
Synonym
Captan
Synonym
Flit 406
Synonym
Fungus Ban Type II
Synonym
Orthocide 7.5
Synonym
Orthocide 406
Synonym
Orthocide
Synonym
Stauffer captan
Synonym
N-Trichloromethylmercapto-4-cyclohexene-1,2-dicarboximide
Synonym
N-[(Trichloromethyl)thio]-4-cyclohexene-1,2-dicarboximide
Synonym
N-[(Trichloromethyl)thio]tetrahydrophthalimide
Synonym
N-Trichloromethylthio-3a,4,7,7a-tetrahydrophthalimide
Synonym
Vancide 89
Synonym
Vangard K
Synonym
Esso fungicide 406
Synonym
Malipur
Synonym
Captan 50W
Synonym
Neracid
Synonym
Captaf 85W
Synonym
Orthocide 50
Synonym
Glyodex 37-22
Synonym
Vancide 89RE
Synonym
N-Trichloromethylthio-4-cyclohexene-1,2-dicarboximide
Synonym
Orthocide 75
Synonym
Orthocide 83
Synonym
Aacaptan
Synonym
Kaptan
Synonym
Captaf
Synonym
Captex
Synonym
Merpan
Synonym
Hexacap
Synonym
N-[(Trichloromethyl)thio]-Δ4-tetrahydrophthalimide
Synonym
Osocide
Synonym
Bangton
Synonym
Trimegol
Synonym
Rallis captaf
Synonym
Buvisild K
Synonym
Captadin
Synonym
Deltan
Synonym
Radocaptan
Synonym
Captab
Synonym
Orthocide 75W
Synonym
Orthocide S 50
Synonym
Orthocide 83RP
Synonym
Kaptazor
Synonym
Zenecal
Synonym
Bangtan
Synonym
Ugecap 83
Synonym
Ugecap
Synonym
NSC 36726
Synonym
Captan 4L
Synonym
Venturin
Synonym
Micro-Chek 12
Synonym
Crystal 50
Synonym
Crystal 50 WDG
Synonym
Captan 50WP
Synonym
Kaptan 50WP
Synonym
Kejundan
Synonym
Captan 80WDG
Synonym
2-[(Trichloromethyl)sulfanyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione
Synonym
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
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 300.59 g/mol | Legacy Database |
| density | 1.74 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Captan None | Legacy Database |
| cas-canonical-smile | O=C1N(SC(Cl)(Cl)Cl)C(=O)C2CC=CCC12 None | Legacy Database |
| cas-density | 1.74 g/cm3 None | Legacy Database |
| cas-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 None | Legacy Database |
| cas-inchi-key | InChIKey=LDVVMCZRFWMZSG-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 178 °C None | Legacy Database |
| cas-name | Captan None | Legacy Database |
| wikipedia-name | Captan None | Legacy Database |
| LogP | 2.9135000000000018 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 300.59399999999994 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 298.934132536 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 16 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 37.38 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 65.08800000000002 | RDKit |