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Molecule

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

Identifiers

CAS Registry Number

133-06-2

SMILES

O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)Cl

InChI Key

LDVVMCZRFWMZSG-UHFFFAOYSA-N

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

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

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 300.59 g/mol CAS Common Chemistry
300.59399999999994 g/mol RDKit
300.594 g/mol RDKit
300.578 g/mol chempirical lib
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
2.9135 RDKit
Molar Refractivity 65.08800000000002 cm³/mol RDKit
Ring Count 2 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.5556 RDKit
0.56 chempirical lib
Exact Mass 298.934132536 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

External Resources

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MW = 300.59 g/mol; density = 1.740 g/mL. Edit any field — others recompute live.

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