Captan

C₉H₈Cl₃NO₂SCAS 133-06-2300.58 g/mol

Open in Covalent MOL file

Alkene Alkyl halide Amide Lactam

Properties

Molecular formula: C₉H₈Cl₃NO₂S
Molar mass: 300.58 g/mol
Exact mass: 298.9341 Da
Density: 1.74 g/mL
Melting point: 178 °C
Water solubility: 5.1 mg/L (25 °C)
logP: 2.91Crippen estimate
Polar surface area: 37.4 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

Danger

H317 May cause an allergic skin reactionSensitization, Skin
H318 Causes serious eye damageSerious eye damage/eye irritation
H331 Toxic if inhaledAcute toxicity, inhalation
H351 Suspected of causing cancerCarcinogenicity
H400 Very toxic to aquatic lifeHazardous to the aquatic environment, acute hazard

Harmonised EU classification (CLP Annex VI, index 613-044-00-6), via PubChem.

Precautionary statements

P203, P261, P264+P265, P271, P272, P273, P280, P302+P352, P304+P340, P305+P354+P338, P316, P317, P318, P321, P333+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

133-06-2

SMILES

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

InChIKey

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

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

63 names · show all

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
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

Work with Captan

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Folpet133-07-336 % similar 7,7-Dichlorobicyclo[3.2.0]hept-2-en-6-one5307-99-333 % similar Rel-(1R,2S)-4-Cyclohexene-1,2-dicarboxylic acid2305-26-232 % similar 1,2,3,6-Tetrahydrophthalic anhydride85-43-832 % similar Tetrahydrophthalic anhydride935-79-532 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia