Ethyl (chlorosulfonyl)acetate

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  • Identifiers

    CAS number
    55896-93-0

    Molecular formula
    C4H7ClO4S

    SMILES
    CCOC(=O)CS(=O)(=O)Cl

    Safety labels

    Corrosive
    Corrosive

  • Odor profile

    Fragrance
    Fruity 44.36%
    Odorless 42.67%
    Sulfurous 26.38%
    Roasted 23.78%
    Winey 21.96%
    Cooked 21.62%
    Pungent 21.52%
    Fresh 21.35%
    Grape 20.89%
    Sour 20.6%

     

    Flavor
    Odorless 26.79%
    Bitter 25.93%
    Fruity 24.05%
    Nutty 22.0%
    Mild 20.53%
    Taco 20.13%
    Cooked 19.81%
    Bread crust 19.73%
    Nitrile 19.62%
    Yeast 19.56%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.7

    pKa est.
    5.73 (weak acid)

    Molecular weight
    186.61 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    242°C

    Flash point

    • 125.18 ˚C est.

  • Synonyms

    • ethyl (chlorosulfonyl)acetate
    • DTXSID40481258
    • RefChem:1084694
    • DTXCID40432068
    • 55896-93-0
    • Ethyl 2-(chlorosulfonyl)acetate
    • CHLOROSULFONYL ACETIC ACID ETHYL ESTER
    • ethyl 2-chlorosulfonylacetate
    • MFCD08458866
    • ethyl chlorosulfonylacetate
    • ethyl2-(chlorosulfonyl)acetate
    • Acetic acid, (chlorosulfonyl)-, ethyl ester
    • 2-chlorosulfonylacetic acid ethyl ester
    • Ethyl(chlorosulfonyl)acetate
    • SCHEMBL977691
    • ethyl 2-chlorosulfonyl acetate
    • ethyl-2-(chlorosulfonyl)acetate
    • ethyl 2-chloranylsulfonylethanoate
    • ethoxycarbonylmethylsulfonyl chloride
    • SBB066453
    • chlorosulfonyl-acetic acid ethyl ester
    • AKOS000144159
    • (ethoxycarbonyl)methanesulfonyl chloride
    • ethoxy carbonyl methanesulfonyl chloride
    • FA01379
    • BS-13221
    • SY023731
    • DB-072063
    • EN300-36972
    • A12640
    • 896C930
    • A830852
    • A934129
    • 55896-93-0

  • Applications

    Ethyl (chlorosulfonyl)acetate (CAS 55896-93-0) is a versatile sulfonylating reagent used in organic synthesis to install the -SO2Cl functionality onto substrates, enabling the formation of sulfonamides and sulfonyl esters. It is employed as a building block to access sulfonyl-containing intermediates for pharmaceutical and agrochemical research and development. In industrial manufacturing, it supports scale-up sulfonylation steps to access complex sulfonylated compounds. In polymer and materials chemistry, it enables incorporation of sulfonyl functionality into monomers or crosslinking agents for specialty resins and functional coatings. In coatings, inks, and related electronics-oriented formulations, it participates in preparing sulfonyl-functional resins and surface modifiers. It is used in advanced synthetic routes to heterocycles and other sulfonylated building blocks, with handling and regulatory considerations appropriate to local requirements.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 15.52
    methanol 29.79
    isopropanol 9.43
    water 3.72
    ethyl acetate 66.81
    n-propanol 8.92
    acetone 162.65
    n-butanol 7.5
    acetonitrile 118.26
    DMF 360.83
    toluene 15.94
    isobutanol 6.96
    1,4-dioxane 158.17
    methyl acetate 103.6
    THF 191.4
    2-butanone 65.89
    n-pentanol 5.44
    sec-butanol 7.47
    n-hexane 1.07
    ethylene glycol 14.22
    NMP 679.93
    cyclohexane 3.48
    DMSO 316.28
    n-butyl acetate 28.0
    n-octanol 6.81
    chloroform 51.38
    n-propyl acetate 34.58
    acetic acid 65.66
    dichloromethane 84.68
    cyclohexanone 118.43
    propylene glycol 10.18
    isopropyl acetate 34.48
    DMAc 412.87
    2-ethoxyethanol 36.08
    isopentanol 7.28
    n-heptane 1.41
    ethyl formate 70.35
    1,2-dichloroethane 67.02
    n-hexanol 5.88
    2-methoxyethanol 88.85
    isobutyl acetate 18.77
    tetrachloromethane 5.18
    n-pentyl acetate 16.44
    transcutol 120.93
    n-heptanol 3.84
    ethylbenzene 10.89
    MIBK 26.2
    2-propoxyethanol 34.69
    tert-butanol 14.32
    MTBE 16.27
    2-butoxyethanol 16.53
    propionic acid 28.18
    o-xylene 18.12
    formic acid 51.82
    diethyl ether 20.87
    m-xylene 12.21
    p-xylene 17.88
    chlorobenzene 37.71
    dimethyl carbonate 80.32
    n-octane 0.66
    formamide 120.96
    cyclopentanone 190.01
    2-pentanone 44.31
    anisole 56.39
    cyclopentyl methyl ether 51.61
    gamma-butyrolactone 265.32
    1-methoxy-2-propanol 46.41
    pyridine 102.33
    3-pentanone 45.85
    furfural 381.34
    n-dodecane 0.92
    diethylene glycol 48.01
    diisopropyl ether 7.27
    tert-amyl alcohol 11.41
    acetylacetone 151.42
    n-hexadecane 1.11
    acetophenone 78.06
    methyl propionate 69.16
    isopentyl acetate 24.61
    trichloroethylene 137.52
    n-nonanol 6.89
    cyclohexanol 13.33
    benzyl alcohol 28.78
    2-ethylhexanol 6.29
    isooctanol 3.71
    dipropyl ether 15.02
    1,2-dichlorobenzene 50.22
    ethyl lactate 26.07
    propylene carbonate 144.76
    n-methylformamide 119.7
    2-pentanol 4.92
    n-pentane 0.93
    1-propoxy-2-propanol 22.76
    1-methoxy-2-propyl acetate 56.82
    2-(2-methoxypropoxy) propanol 57.97
    mesitylene 9.18
    ε-caprolactone 109.79
    p-cymene 9.92
    epichlorohydrin 199.26
    1,1,1-trichloroethane 44.65
    2-aminoethanol 14.04
    morpholine-4-carbaldehyde 422.56
    sulfolane 350.44
    2,2,4-trimethylpentane 0.78
    2-methyltetrahydrofuran 84.41
    n-hexyl acetate 24.99
    isooctane 0.53
    2-(2-butoxyethoxy)ethanol 48.96
    sec-butyl acetate 21.91
    tert-butyl acetate 41.76
    decalin 2.66
    glycerin 29.0
    diglyme 120.35
    acrylic acid 46.27
    isopropyl myristate 14.73
    n-butyric acid 26.57
    acetyl acetate 95.14
    di(2-ethylhexyl) phthalate 22.5
    ethyl propionate 42.02
    nitromethane 410.6
    1,2-diethoxyethane 36.6
    benzonitrile 60.32
    trioctyl phosphate 11.63
    1-bromopropane 14.53
    gamma-valerolactone 324.65
    n-decanol 5.87
    triethyl phosphate 30.08
    4-methyl-2-pentanol 4.03
    propionitrile 32.69
    vinylene carbonate 141.48
    1,1,2-trichlorotrifluoroethane 134.38
    DMS 64.58
    cumene 8.69
    2-octanol 3.06
    2-hexanone 29.2
    octyl acetate 18.08
    limonene 14.12
    1,2-dimethoxyethane 128.4
    ethyl orthosilicate 23.23
    tributyl phosphate 18.95
    diacetone alcohol 43.62
    N,N-dimethylaniline 43.9
    acrylonitrile 67.62
    aniline 30.09
    1,3-propanediol 18.59
    bromobenzene 33.39
    dibromomethane 36.23
    1,1,2,2-tetrachloroethane 89.88
    2-methyl-cyclohexyl acetate 33.78
    tetrabutyl urea 35.81
    diisobutyl methanol 5.24
    2-phenylethanol 22.97
    styrene 15.56
    dioctyl adipate 34.95
    dimethyl sulfate 176.15
    ethyl butyrate 34.03
    methyl lactate 53.06
    butyl lactate 17.68
    diethyl carbonate 34.62
    propanediol butyl ether 20.31
    triethyl orthoformate 28.24
    p-tert-butyltoluene 9.39
    methyl 4-tert-butylbenzoate 51.67
    morpholine 121.5
    tert-butylamine 7.54
    n-dodecanol 5.14
    dimethoxymethane 138.93
    ethylene carbonate 96.31
    cyrene 90.78
    2-ethoxyethyl acetate 40.21
    2-ethylhexyl acetate 21.25
    1,2,4-trichlorobenzene 70.11
    4-methylpyridine 102.65
    dibutyl ether 13.01
    2,6-dimethyl-4-heptanol 5.24
    DEF 99.64
    dimethyl isosorbide 144.33
    tetrachloroethylene 48.4
    eugenol 47.7
    triacetin 65.5
    span 80 32.72
    1,4-butanediol 7.68
    1,1-dichloroethane 34.94
    2-methyl-1-pentanol 6.09
    methyl formate 150.61
    2-methyl-1-butanol 6.92
    n-decane 1.26
    butyronitrile 26.27
    3,7-dimethyl-1-octanol 8.23
    1-chlorooctane 5.54
    1-chlorotetradecane 3.51
    n-nonane 1.11
    undecane 1.06
    tert-butylcyclohexane 1.74
    cyclooctane 1.3
    cyclopentanol 22.86
    tetrahydropyran 53.04
    tert-amyl methyl ether 17.16
    2,5,8-trioxanonane 109.76
    1-hexene 3.57
    2-isopropoxyethanol 22.05
    2,2,2-trifluoroethanol 53.22
    methyl butyrate 53.23

    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