Ethyl chlorothioformate

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  • Identifiers

    CAS number
    2941-64-2

    Molecular formula
    C3H5ClOS

    SMILES
    CCSC(=O)Cl

    Safety labels

    Flammable
    Flammable

    Corrosive
    Corrosive

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 86.61%
    Tropical 60.88%
    Meaty 59.68%
    Fruity 56.23%
    Onion 54.16%
    Cheesy 49.9%
    Vegetable 46.9%
    Roasted 45.76%
    Garlic 45.62%
    Alliaceous 45.03%

     

    Flavor
    Sulfury 45.88%
    Onion 45.78%
    Sulfurous 44.1%
    Garlic 40.75%
    Cabbage 34.49%
    Cooked 33.84%
    Meaty 33.2%
    Roasted 32.39%
    Alliaceous 25.8%
    Sulfur 25.53%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    7.5 (neutral)

    Molecular weight
    124.59 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point

    • 270 °F at 760 mmHg (NTP, 1992)

    Flash point

    • 30.74 ˚C est.
    • 87 °F (NTP, 1992)

    Solubility expt.

    • less than 1 mg/mL at 66 °F (NTP, 1992)

  • Synonyms

    • 2941-64-2
    • Carbonochloridothioic acid, S-ethyl ester
    • Ethyl chlorothiolformate
    • S-Ethyl chlorothioformate
    • Ethyl thiochloroformate
    • S-Ethyl chlorothiocarbonate
    • S-(Ethyl)chlorothioformic acid
    • S-ethyl chloromethanethioate
    • Ethylthiol chloroformate
    • S-Ethyl carbonochloridothioate
    • Ethylthiocarbonyl chloride
    • S-Ethyl thiochloroformate
    • S-ETHYL CHLOROTHIOLFORMATE
    • Thioethoxycarnonyl chloride
    • Formic acid, chlorothio-, S-ethyl ester
    • CCRIS 4642
    • HSDB 5906
    • Thioethoxycarbonyl chloride
    • EINECS 220-928-1
    • UN2826
    • 8B294Z76EO
    • Ethyl chlorothioloformate
    • S-Ethyl chlorothioformic acid
    • DTXSID6025278
    • EC 220-928-1
    • S-ETHYL CHLOROTHIOLFORMATE [HSDB]
    • S-Ethyl chloridothiocarbonate
    • UNII-8B294Z76EO
    • Ethyl thiolchloroformate
    • SEthyl chlorothioformate
    • SEthyl thiochloroformate
    • SEthyl chlorothiocarbonate
    • S-Ethyl chlorothiol formate
    • SEthyl carbonochloridothioate
    • Ethyl (chlorosulfenyl)formate
    • S(Ethyl)chlorothioformic acid
    • SCHEMBL162412
    • Formic acid, chlorothio-, S-ethyl ester (7CI,8CI)
    • DTXCID205278
    • S-Ethyl chloridothiocarbonate #
    • CHEMBL1379791
    • ETHYL (CHLOROTHIO)FORMATE
    • S-Ethyl chlorothioformate, 96%
    • chlorothioformic acid S-ethyl ester
    • Tox21_201225
    • Formic acid, chlorothio, Sethyl ester
    • Carbonochloridothioic acid, Sethyl ester
    • CHLOROTHIOFORMIC ACID ETHYL ESTER
    • NCGC00091793-01
    • NCGC00091793-02
    • NCGC00258777-01
    • CAS-2941-64-2
    • DB-047578
    • NS00004186
    • Ethyl chlorothioformate [UN2826] [Corrosive]
    • Q27270126
    • THIOHYPOCHLOROUS ACID, ANHYDROSULFIDE WITH O-ETHYL THIOCARBONATE
    • CARBONIC ACID, THIO-, ANHYDROSULFIDE WITH THIOHYPOCHLOROUS ACID, ETHYL ESTER

  • Applications

    Ethyl chlorothioformate is a reactive thioformylating reagent used as an organic-synthetic intermediate. It can be used to introduce thiocarbonyl, thioester, or thiocarbamate functionalities, enabling routes to sulfur-containing building blocks such as thiocarbamates and related thioesters. It can also be employed in polymer and materials chemistry as a precursor for sulfur-containing monomers or as a functionalizing agent for polymers and coatings. In pharmaceutical research, it may be used to access sulfur-containing scaffolds via thiocarbonyl- or thiocarbamate-forming transformations. Its applications extend to electronics and specialty coatings where surface modification or crosslinking with sulfur functionalities is desired, always subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 605.28
    methanol 553.57
    isopropanol 472.09
    water 8.93
    ethyl acetate 1448.32
    n-propanol 468.69
    acetone 2157.15
    n-butanol 465.7
    acetonitrile 1319.24
    DMF 3339.17
    toluene 607.07
    isobutanol 350.15
    1,4-dioxane 1559.52
    methyl acetate 1491.27
    THF 2023.58
    2-butanone 1442.68
    n-pentanol 433.51
    sec-butanol 460.58
    n-hexane 134.73
    ethylene glycol 246.42
    NMP 3958.81
    cyclohexane 229.93
    DMSO 3095.64
    n-butyl acetate 1210.35
    n-octanol 479.75
    chloroform 2732.71
    n-propyl acetate 1102.85
    acetic acid 2258.55
    dichloromethane 2467.14
    cyclohexanone 2321.31
    propylene glycol 261.6
    isopropyl acetate 843.25
    DMAc 2108.56
    2-ethoxyethanol 783.16
    isopentanol 403.14
    n-heptane 122.6
    ethyl formate 1089.08
    1,2-dichloroethane 1705.9
    n-hexanol 466.53
    2-methoxyethanol 1128.09
    isobutyl acetate 532.91
    tetrachloromethane 566.94
    n-pentyl acetate 975.06
    transcutol 2713.99
    n-heptanol 344.41
    ethylbenzene 406.95
    MIBK 699.45
    2-propoxyethanol 849.33
    tert-butanol 562.86
    MTBE 618.28
    2-butoxyethanol 634.1
    propionic acid 1062.91
    o-xylene 456.76
    formic acid 786.25
    diethyl ether 729.88
    m-xylene 490.26
    p-xylene 585.22
    chlorobenzene 1431.65
    dimethyl carbonate 704.25
    n-octane 79.62
    formamide 1219.98
    cyclopentanone 2660.51
    2-pentanone 1310.51
    anisole 943.74
    cyclopentyl methyl ether 1092.85
    gamma-butyrolactone 3331.11
    1-methoxy-2-propanol 941.78
    pyridine 2010.4
    3-pentanone 1031.99
    furfural 3394.8
    n-dodecane 67.67
    diethylene glycol 742.23
    diisopropyl ether 308.64
    tert-amyl alcohol 533.02
    acetylacetone 2039.49
    n-hexadecane 78.75
    acetophenone 1216.14
    methyl propionate 1182.93
    isopentyl acetate 858.03
    trichloroethylene 4560.95
    n-nonanol 418.1
    cyclohexanol 690.54
    benzyl alcohol 725.68
    2-ethylhexanol 369.46
    isooctanol 281.74
    dipropyl ether 437.8
    1,2-dichlorobenzene 1545.15
    ethyl lactate 482.19
    propylene carbonate 1974.09
    n-methylformamide 1482.43
    2-pentanol 430.93
    n-pentane 118.16
    1-propoxy-2-propanol 716.34
    1-methoxy-2-propyl acetate 1004.64
    2-(2-methoxypropoxy) propanol 688.25
    mesitylene 365.01
    ε-caprolactone 2115.28
    p-cymene 287.17
    epichlorohydrin 2607.72
    1,1,1-trichloroethane 2143.08
    2-aminoethanol 344.35
    morpholine-4-carbaldehyde 2926.34
    sulfolane 4275.32
    2,2,4-trimethylpentane 80.41
    2-methyltetrahydrofuran 1614.73
    n-hexyl acetate 1322.46
    isooctane 66.5
    2-(2-butoxyethoxy)ethanol 976.34
    sec-butyl acetate 658.42
    tert-butyl acetate 962.25
    decalin 137.96
    glycerin 432.22
    diglyme 1718.09
    acrylic acid 1338.32
    isopropyl myristate 448.36
    n-butyric acid 1245.65
    acetyl acetate 1239.98
    di(2-ethylhexyl) phthalate 382.87
    ethyl propionate 864.57
    nitromethane 4311.87
    1,2-diethoxyethane 1090.19
    benzonitrile 1397.94
    trioctyl phosphate 310.1
    1-bromopropane 786.67
    gamma-valerolactone 3103.98
    n-decanol 310.84
    triethyl phosphate 388.13
    4-methyl-2-pentanol 262.47
    propionitrile 733.88
    vinylene carbonate 1931.35
    1,1,2-trichlorotrifluoroethane 2168.92
    DMS 1097.97
    cumene 281.73
    2-octanol 345.73
    2-hexanone 1043.62
    octyl acetate 577.25
    limonene 423.34
    1,2-dimethoxyethane 1384.22
    ethyl orthosilicate 362.91
    tributyl phosphate 437.33
    diacetone alcohol 994.87
    N,N-dimethylaniline 662.08
    acrylonitrile 1297.66
    aniline 728.5
    1,3-propanediol 516.29
    bromobenzene 1527.55
    dibromomethane 1582.64
    1,1,2,2-tetrachloroethane 2882.05
    2-methyl-cyclohexyl acetate 588.73
    tetrabutyl urea 598.57
    diisobutyl methanol 262.11
    2-phenylethanol 692.4
    styrene 627.48
    dioctyl adipate 599.98
    dimethyl sulfate 1490.11
    ethyl butyrate 774.36
    methyl lactate 659.13
    butyl lactate 681.12
    diethyl carbonate 541.77
    propanediol butyl ether 811.15
    triethyl orthoformate 512.75
    p-tert-butyltoluene 289.8
    methyl 4-tert-butylbenzoate 876.59
    morpholine 1613.81
    tert-butylamine 366.42
    n-dodecanol 238.61
    dimethoxymethane 1235.39
    ethylene carbonate 1375.23
    cyrene 776.88
    2-ethoxyethyl acetate 1228.22
    2-ethylhexyl acetate 743.16
    1,2,4-trichlorobenzene 1844.29
    4-methylpyridine 2056.21
    dibutyl ether 582.17
    2,6-dimethyl-4-heptanol 262.11
    DEF 1808.64
    dimethyl isosorbide 1269.91
    tetrachloroethylene 1918.81
    eugenol 883.32
    triacetin 1147.13
    span 80 756.53
    1,4-butanediol 298.29
    1,1-dichloroethane 1737.56
    2-methyl-1-pentanol 382.39
    methyl formate 1391.35
    2-methyl-1-butanol 381.31
    n-decane 104.28
    butyronitrile 813.04
    3,7-dimethyl-1-octanol 409.89
    1-chlorooctane 388.97
    1-chlorotetradecane 171.05
    n-nonane 105.25
    undecane 81.97
    tert-butylcyclohexane 118.07
    cyclooctane 98.85
    cyclopentanol 757.79
    tetrahydropyran 1306.26
    tert-amyl methyl ether 563.63
    2,5,8-trioxanonane 1177.88
    1-hexene 382.14
    2-isopropoxyethanol 565.01
    2,2,2-trifluoroethanol 948.19
    methyl butyrate 1209.97

    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