Bis(trichloromethyl)sulfone

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  • Identifiers

    CAS number
    3064-70-8

    Molecular formula
    C2Cl6O2S

    SMILES
    C(S(=O)(=O)C(Cl)(Cl)Cl)(Cl)(Cl)Cl

    Safety labels

    Corrosive
    Corrosive

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Odorless 65.54%
    Savory 20.39%
    Cooling 17.51%
    Sweet 16.9%
    Green 15.53%
    Fresh 14.86%
    Meaty 14.53%
    Bitter 13.84%
    Clean 13.84%
    Citrus 13.56%

     

    Flavor
    Bitter 43.92%
    Odorless 36.26%
    Bland 23.02%
    Nitrile 18.34%
    Sweet-like 18.15%
    Oriental 17.63%
    Mild 17.61%
    Yeast 17.59%
    Rotten 17.58%
    Bouillon 17.5%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    1.31 (strong acid)

    Molecular weight
    300.8 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    246°C

    Melting point expt.

    • 36 to 38 °C

    Flash point

    • 112.3 ˚C est.

    Solubility expt.

    • % by weight: ethylene glycol, 6.2; dimethyl sulfoxide, 90.0%; acetonitrile, 93.0%, temp not specified
    • In water, 67 ppm, temp not specified

  • Synonyms

    • Bis(trichloromethyl)sulfone
    • 3064-70-8
    • Hexachlorodimethyl sulfone
    • Bis(trichloromethyl) sulfone
    • Chlorosulfona
    • Clorosulfona
    • Slimicide E
    • Trichloromethylsulfone
    • Bis(trichloromethyl) sulphone
    • Sulfone, bis(trichloromethyl)
    • Caswell No. 104
    • N-1386 biocide
    • Methane, sulfonylbis[trichloro-
    • trichloro(trichloromethylsulfonyl)methane
    • CCRIS 809
    • NSC 21713
    • METHANE, SULFONYLBIS(TRICHLORO-
    • N 1386
    • HSDB 7126
    • EINECS 221-310-4
    • Methane, 1,1'-sulfonylbis[1,1,1-trichloro-
    • EPA Pesticide Chemical Code 035601
    • BRN 1783352
    • PTZ0QE9824
    • DTXSID3032331
    • NSC-21713
    • bis(trichloromethyl)sulphone
    • DTXCID1012331
    • Methane, 1,1'-sulfonylbis(1,1,1-trichloro-
    • 4-03-00-00285 (Beilstein Handbook Reference)
    • BIS(TRICHLOROMETHYL)SULFONE [HSDB]
    • bis-(trichloromethyl)sulfone
    • UNII-PTZ0QE9824
    • bis (trichloromethyl) sulfone
    • PCP 23052
    • N1386 biocide
    • Thrichloromethylsulfone
    • N 1386 biocide
    • N-1368 biocide
    • SCHEMBL21383
    • Methane, sulfonylbistrichloro-
    • CHEMBL3561446
    • YBNLWIZAWPBUKQ-UHFFFAOYSA-N
    • NSC21713
    • Tox21_303827
    • FH23775
    • USEPA/OPP Pesticide Code: 035601
    • NCGC00357286-01
    • CAS-3064-70-8
    • Methane, 1,1'sulfonylbis(1,1,1trichloro
    • DB-243167
    • NS00003427
    • Q27286750
    • 1,1'-Sulfonylbis[1,1,1-trichloromethane;Sulfonylbis[trichloromethane];Bis(trichloromethyl) sulfone
    • 221-310-4

  • Applications

    Bis(trichloromethyl)sulfone (CAS 3064-70-8) is primarily used as a reactive intermediate in organic synthesis, supplying electrophilic trichloromethyl sulfone motifs for the preparation of chlorinated building blocks. It is commonly evaluated as a chlorinating or functionalizing reagent in the synthesis of specialty organochlorine compounds and as a precursor to sulfone-containing monomers for polymers and coatings. In polymer and coating formulations, it can serve as a functional reagent to introduce polar or reactive handles into resins, enabling subsequent crosslinking or post-functionalization. In electronics and advanced materials, it is used in research and development as a synthetic building block for high-performance materials. It may also be encountered in pharmaceutical or agrochemical development as an intermediate in multi-step syntheses, under controlled handling and regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 72.18
    methanol 88.58
    isopropanol 57.83
    water 11.72
    ethyl acetate 73.94
    n-propanol 59.53
    acetone 134.89
    n-butanol 52.49
    acetonitrile 80.68
    DMF 481.22
    toluene 40.93
    isobutanol 45.3
    1,4-dioxane 128.86
    methyl acetate 82.01
    THF 347.65
    2-butanone 102.4
    n-pentanol 43.61
    sec-butanol 56.78
    n-hexane 15.68
    ethylene glycol 45.84
    NMP 448.7
    cyclohexane 21.35
    DMSO 362.57
    n-butyl acetate 61.39
    n-octanol 42.06
    chloroform 121.84
    n-propyl acetate 69.67
    acetic acid 69.59
    dichloromethane 118.93
    cyclohexanone 128.16
    propylene glycol 46.32
    isopropyl acetate 63.94
    DMAc 410.82
    2-ethoxyethanol 112.95
    isopentanol 43.3
    n-heptane 22.4
    ethyl formate 81.85
    1,2-dichloroethane 74.83
    n-hexanol 50.14
    2-methoxyethanol 186.65
    isobutyl acetate 43.91
    tetrachloromethane 26.99
    n-pentyl acetate 49.48
    transcutol 135.29
    n-heptanol 35.33
    ethylbenzene 29.33
    MIBK 69.96
    2-propoxyethanol 125.87
    tert-butanol 65.86
    MTBE 72.22
    2-butoxyethanol 69.52
    propionic acid 49.15
    o-xylene 42.27
    formic acid 66.94
    diethyl ether 88.37
    m-xylene 39.58
    p-xylene 36.34
    chlorobenzene 32.6
    dimethyl carbonate 87.07
    n-octane 11.37
    formamide 131.05
    cyclopentanone 208.96
    2-pentanone 100.33
    anisole 78.03
    cyclopentyl methyl ether 153.08
    gamma-butyrolactone 211.99
    1-methoxy-2-propanol 149.82
    pyridine 108.62
    3-pentanone 88.4
    furfural 185.1
    n-dodecane 8.8
    diethylene glycol 102.88
    diisopropyl ether 37.97
    tert-amyl alcohol 65.08
    acetylacetone 116.32
    n-hexadecane 9.43
    acetophenone 88.47
    methyl propionate 99.81
    isopentyl acetate 49.75
    trichloroethylene 111.18
    n-nonanol 42.03
    cyclohexanol 69.65
    benzyl alcohol 58.01
    2-ethylhexanol 42.59
    isooctanol 29.6
    dipropyl ether 78.87
    1,2-dichlorobenzene 35.75
    ethyl lactate 63.24
    propylene carbonate 109.82
    n-methylformamide 175.37
    2-pentanol 47.95
    n-pentane 22.11
    1-propoxy-2-propanol 100.29
    1-methoxy-2-propyl acetate 97.62
    2-(2-methoxypropoxy) propanol 86.6
    mesitylene 29.95
    ε-caprolactone 112.08
    p-cymene 35.24
    epichlorohydrin 169.5
    1,1,1-trichloroethane 57.63
    2-aminoethanol 61.61
    morpholine-4-carbaldehyde 314.68
    sulfolane 264.86
    2,2,4-trimethylpentane 11.16
    2-methyltetrahydrofuran 165.66
    n-hexyl acetate 57.66
    isooctane 7.36
    2-(2-butoxyethoxy)ethanol 84.82
    sec-butyl acetate 49.92
    tert-butyl acetate 70.97
    decalin 12.28
    glycerin 75.83
    diglyme 166.83
    acrylic acid 51.84
    isopropyl myristate 36.42
    n-butyric acid 57.8
    acetyl acetate 46.77
    di(2-ethylhexyl) phthalate 33.0
    ethyl propionate 74.36
    nitromethane 163.41
    1,2-diethoxyethane 73.8
    benzonitrile 56.02
    trioctyl phosphate 30.5
    1-bromopropane 58.63
    gamma-valerolactone 237.84
    n-decanol 35.09
    triethyl phosphate 49.04
    4-methyl-2-pentanol 33.65
    propionitrile 63.62
    vinylene carbonate 86.98
    1,1,2-trichlorotrifluoroethane 141.45
    DMS 56.51
    cumene 26.03
    2-octanol 32.16
    2-hexanone 77.08
    octyl acetate 42.34
    limonene 49.55
    1,2-dimethoxyethane 226.93
    ethyl orthosilicate 49.87
    tributyl phosphate 33.29
    diacetone alcohol 96.71
    N,N-dimethylaniline 94.91
    acrylonitrile 78.6
    aniline 65.36
    1,3-propanediol 61.52
    bromobenzene 28.46
    dibromomethane 86.83
    1,1,2,2-tetrachloroethane 109.78
    2-methyl-cyclohexyl acetate 62.06
    tetrabutyl urea 60.82
    diisobutyl methanol 33.1
    2-phenylethanol 60.42
    styrene 30.67
    dioctyl adipate 49.62
    dimethyl sulfate 149.17
    ethyl butyrate 71.67
    methyl lactate 90.83
    butyl lactate 49.76
    diethyl carbonate 47.82
    propanediol butyl ether 62.44
    triethyl orthoformate 65.5
    p-tert-butyltoluene 38.24
    methyl 4-tert-butylbenzoate 81.83
    morpholine 179.38
    tert-butylamine 51.93
    n-dodecanol 28.86
    dimethoxymethane 261.66
    ethylene carbonate 73.72
    cyrene 123.09
    2-ethoxyethyl acetate 63.2
    2-ethylhexyl acetate 46.6
    1,2,4-trichlorobenzene 47.74
    4-methylpyridine 114.47
    dibutyl ether 45.98
    2,6-dimethyl-4-heptanol 33.1
    DEF 175.55
    dimethyl isosorbide 159.56
    tetrachloroethylene 68.62
    eugenol 77.38
    triacetin 68.44
    span 80 62.39
    1,4-butanediol 39.0
    1,1-dichloroethane 65.77
    2-methyl-1-pentanol 37.64
    methyl formate 142.79
    2-methyl-1-butanol 45.2
    n-decane 13.71
    butyronitrile 63.12
    3,7-dimethyl-1-octanol 38.43
    1-chlorooctane 30.13
    1-chlorotetradecane 15.8
    n-nonane 13.43
    undecane 10.72
    tert-butylcyclohexane 11.84
    cyclooctane 12.0
    cyclopentanol 94.95
    tetrahydropyran 111.13
    tert-amyl methyl ether 81.94
    2,5,8-trioxanonane 133.44
    1-hexene 33.89
    2-isopropoxyethanol 81.89
    2,2,2-trifluoroethanol 63.18
    methyl butyrate 92.48

    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