4,5-Dichloro-1,2-dithiol-3-one

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  • Identifiers

    CAS number
    1192-52-5

    Molecular formula
    C3Cl2OS2

    SMILES
    C1(=C(SSC1=O)Cl)Cl

    Safety labels

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Odorless 55.83%
    Sulfurous 42.68%
    Meaty 42.28%
    Roasted 34.32%
    Savory 29.11%
    Cooked 29.04%
    Burnt 23.93%
    Beefy 20.44%
    Nutty 16.16%
    Onion 15.42%

     

    Flavor
    Bitter 51.77%
    Roasted 31.79%
    Nutty 30.32%
    Odorless 26.38%
    Cooked 25.05%
    Coffee 23.26%
    Sulfur 23.09%
    Scallion 22.47%
    Meaty 22.41%
    Sulfury 22.26%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    3.87 (weak acid)

    Molecular weight
    187.1 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    212°C

    Melting point expt.

    • 61 °C

    Flash point

    • 99.65 ˚C est.

  • Synonyms

    • 4,5-Dichloro-3H-1,2-dithiol-3-one
    • 1192-52-5
    • 4,5-Dichloro-1,2-dithiol-3-one
    • 4,5-Dichloro-3-oxo-1,2-dithiole
    • 4,5-Dichloro-1,2-dithiacyclopentenone
    • 4,5-Dichloro-3H-1,2-dithiole-3-one
    • 3H-1,2-DITHIOLE-3-ONE, 4,5-DICHLORO-
    • DTXSID6032518
    • N864R2B87O
    • MICROBAN 86
    • NSC-135976
    • DARACIDE 7802
    • DTXCID4012518
    • RefChem:96455
    • 214-754-5
    • Dichloro-1,2-dithiacyclopentenone
    • 3H-1,2-Dithiol-3-one, 4,5-dichloro-
    • 4,5-dichlorodithiol-3-one
    • MFCD00043025
    • NSC135976
    • 4,5-Dichloro-3H-1,3-dithiol-2-one
    • C3Cl2OS2
    • EINECS 214-754-5
    • NSC 135976
    • BRN 1342220
    • UNII-N864R2B87O
    • Dichlorodithiolone
    • dichloro-3H-1,2-dithiol-3-one
    • 1, dichloro-
    • DICHLORO-1,2-DITHIOL-3-ONE
    • 4,2-dithiol-3-one
    • 4,2-dithiacyclopentenone
    • 3H-1, 4,5-dichloro-
    • SCHEMBL203646
    • orb2695608
    • CHEMBL1981277
    • 4,5-Dichloro-1,2-dithiol-2-one
    • Tox21_303406
    • STL344042
    • AKOS000120898
    • AC-6163
    • CS-W016865
    • NCGC00257240-01
    • AS-75678
    • NCI60_000812
    • 4,5-Dichloro-3H-1,2-dithiol-3-one #
    • CAS-1192-52-5
    • NS00008356
    • 3,4-Dichloro-1,2-dithiacyclopent-3-en-5-one
    • 4,5-Dichloro-1,2-dithia-4-cyclopenten-3-one
    • 192D525
    • DICHLORO-3H-1,2-DITHIOL-3-ONE, 4,5-
    • F794987
    • SR-01000479855
    • SR-01000479855-1
    • Q27284694
    • 1192-52-5

  • Applications

    4,5-Dichloro-1,2-dithiol-3-one (CAS 1192-52-5) is primarily used as an intermediate in the synthesis of sulfur-containing heterocycles and organosulfur compounds. It is commonly evaluated as a building block for specialty polymers and crosslinking chemistries used in coatings, inks, and plastics. In industrial manufacturing it may serve as a precursor to ligands and catalysts for organometallic synthesis, enabling downstream processes in chemical production. It is occasionally explored for pharmaceutical and agrochemical scaffold development, providing a functionalized core for derivative compounds. Its sulfur-rich motif can also make it of interest for development of advanced materials where sulfur-based chemistry is advantageous.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 61.56
    methanol 59.11
    isopropanol 61.7
    water 1.42
    ethyl acetate 156.91
    n-propanol 67.52
    acetone 257.62
    n-butanol 77.15
    acetonitrile 106.02
    DMF 414.46
    toluene 113.3
    isobutanol 62.29
    1,4-dioxane 259.1
    methyl acetate 159.41
    THF 478.61
    2-butanone 234.17
    n-pentanol 99.38
    sec-butanol 89.51
    n-hexane 26.74
    ethylene glycol 41.21
    NMP 601.86
    cyclohexane 45.99
    DMSO 375.87
    n-butyl acetate 153.43
    n-octanol 100.73
    chloroform 236.53
    n-propyl acetate 165.92
    acetic acid 76.04
    dichloromethane 213.53
    cyclohexanone 333.91
    propylene glycol 39.54
    isopropyl acetate 156.86
    DMAc 527.24
    2-ethoxyethanol 214.84
    isopentanol 92.14
    n-heptane 41.03
    ethyl formate 103.36
    1,2-dichloroethane 161.81
    n-hexanol 91.51
    2-methoxyethanol 231.9
    isobutyl acetate 116.99
    tetrachloromethane 72.67
    n-pentyl acetate 143.92
    transcutol 711.07
    n-heptanol 68.17
    ethylbenzene 105.27
    MIBK 195.57
    2-propoxyethanol 194.92
    tert-butanol 100.19
    MTBE 154.18
    2-butoxyethanol 138.89
    propionic acid 63.14
    o-xylene 130.07
    formic acid 40.24
    diethyl ether 153.55
    m-xylene 112.49
    p-xylene 139.19
    chlorobenzene 108.27
    dimethyl carbonate 121.47
    n-octane 22.44
    formamide 103.14
    cyclopentanone 389.05
    2-pentanone 231.68
    anisole 234.55
    cyclopentyl methyl ether 293.02
    gamma-butyrolactone 317.58
    1-methoxy-2-propanol 217.52
    pyridine 220.53
    3-pentanone 205.0
    furfural 330.99
    n-dodecane 21.46
    diethylene glycol 169.15
    diisopropyl ether 102.75
    tert-amyl alcohol 122.36
    acetylacetone 340.02
    n-hexadecane 24.91
    acetophenone 273.64
    methyl propionate 157.06
    isopentyl acetate 148.23
    trichloroethylene 307.32
    n-nonanol 99.1
    cyclohexanol 142.06
    benzyl alcohol 163.19
    2-ethylhexanol 96.95
    isooctanol 67.29
    dipropyl ether 136.32
    1,2-dichlorobenzene 124.83
    ethyl lactate 104.71
    propylene carbonate 176.85
    n-methylformamide 147.99
    2-pentanol 92.33
    n-pentane 27.68
    1-propoxy-2-propanol 182.01
    1-methoxy-2-propyl acetate 219.31
    2-(2-methoxypropoxy) propanol 239.76
    mesitylene 101.79
    ε-caprolactone 275.67
    p-cymene 97.42
    epichlorohydrin 344.41
    1,1,1-trichloroethane 169.57
    2-aminoethanol 58.16
    morpholine-4-carbaldehyde 549.26
    sulfolane 477.45
    2,2,4-trimethylpentane 27.55
    2-methyltetrahydrofuran 328.77
    n-hexyl acetate 192.45
    isooctane 22.14
    2-(2-butoxyethoxy)ethanol 275.51
    sec-butyl acetate 155.02
    tert-butyl acetate 206.62
    decalin 42.76
    glycerin 77.02
    diglyme 427.59
    acrylic acid 67.37
    isopropyl myristate 117.67
    n-butyric acid 83.84
    acetyl acetate 129.92
    di(2-ethylhexyl) phthalate 91.6
    ethyl propionate 153.39
    nitromethane 217.72
    1,2-diethoxyethane 291.27
    benzonitrile 163.37
    trioctyl phosphate 69.4
    1-bromopropane 103.21
    gamma-valerolactone 468.88
    n-decanol 83.11
    triethyl phosphate 98.04
    4-methyl-2-pentanol 82.98
    propionitrile 90.68
    vinylene carbonate 149.51
    1,1,2-trichlorotrifluoroethane 314.53
    DMS 157.47
    cumene 87.24
    2-octanol 77.13
    2-hexanone 227.74
    octyl acetate 121.36
    limonene 141.92
    1,2-dimethoxyethane 395.1
    ethyl orthosilicate 97.4
    tributyl phosphate 89.48
    diacetone alcohol 234.68
    N,N-dimethylaniline 229.31
    acrylonitrile 114.67
    aniline 125.64
    1,3-propanediol 82.85
    bromobenzene 110.63
    dibromomethane 145.5
    1,1,2,2-tetrachloroethane 268.2
    2-methyl-cyclohexyl acetate 164.94
    tetrabutyl urea 161.71
    diisobutyl methanol 88.26
    2-phenylethanol 151.42
    styrene 121.92
    dioctyl adipate 144.09
    dimethyl sulfate 214.18
    ethyl butyrate 154.02
    methyl lactate 124.64
    butyl lactate 120.69
    diethyl carbonate 100.54
    propanediol butyl ether 167.5
    triethyl orthoformate 128.92
    p-tert-butyltoluene 97.3
    methyl 4-tert-butylbenzoate 208.35
    morpholine 284.98
    tert-butylamine 72.02
    n-dodecanol 71.71
    dimethoxymethane 292.74
    ethylene carbonate 126.49
    cyrene 297.86
    2-ethoxyethyl acetate 199.06
    2-ethylhexyl acetate 137.96
    1,2,4-trichlorobenzene 167.84
    4-methylpyridine 243.2
    dibutyl ether 151.79
    2,6-dimethyl-4-heptanol 88.26
    DEF 319.88
    dimethyl isosorbide 414.37
    tetrachloroethylene 203.85
    eugenol 217.98
    triacetin 206.65
    span 80 180.85
    1,4-butanediol 62.36
    1,1-dichloroethane 132.31
    2-methyl-1-pentanol 114.47
    methyl formate 130.75
    2-methyl-1-butanol 87.69
    n-decane 30.48
    butyronitrile 102.54
    3,7-dimethyl-1-octanol 113.61
    1-chlorooctane 77.82
    1-chlorotetradecane 46.96
    n-nonane 28.56
    undecane 25.13
    tert-butylcyclohexane 35.16
    cyclooctane 32.39
    cyclopentanol 148.11
    tetrahydropyran 225.94
    tert-amyl methyl ether 178.89
    2,5,8-trioxanonane 361.34
    1-hexene 69.65
    2-isopropoxyethanol 187.09
    2,2,2-trifluoroethanol 65.47
    methyl butyrate 193.27

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction