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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
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

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.

External Resources

All Properties

Comprehensive physical and chemical properties

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

Physical Properties

Property Value Source
LogP 2.9135000000000018 RDKit
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

Molar

Property Value Source
Molar Refractivity 65.08800000000002 RDKit

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