Diiodomethyl p-tolyl sulfone

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  • Identifiers

    CAS number
    20018-09-1

    Molecular formula
    C8H8I2O2S

    SMILES
    CC1=CC=C(C=C1)S(=O)(=O)C(I)I

    Safety labels

    Corrosive
    Corrosive

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Odorless 57.06%
    Sulfurous 32.27%
    Roasted 27.18%
    Cooked 26.35%
    Meaty 25.68%
    Savory 24.72%
    Bitter 22.02%
    Burnt 19.89%
    Onion 17.26%
    Pungent 17.24%

     

    Flavor
    Bitter 69.93%
    Odorless 29.19%
    Nitrile 20.72%
    Mild 19.41%
    Bland 19.31%
    Taco 18.34%
    Bread crust 18.29%
    Roasted peanuts 18.27%
    Very strong 18.13%
    Cedarleaf 18.09%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.8

    pKa est.
    4.02 (weak acid)

    Molecular weight
    422.02 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Melting point expt.

    • 136 °C (range of 149-152 °C)
    • Melting point: 150 °C

    Boiling point

    • 394 °C

    Flash point

    • 161.46 ˚C est.

    Solubility expt.

    • In water, 10 mg/L at 25 °C
    • In water, 0.1 to 1 mg/L (temperature not reported), technical grade

  • Synonyms

    • 1-((Diiodomethyl)sulfonyl)-4-methylbenzene
    • 20018-09-1
    • Diiodomethyl p-tolyl sulfone
    • Amical 48
    • Caswell No. 353B
    • Benzene, 1-[(diiodomethyl)sulfonyl]-4-methyl-
    • FDJ36QMI3H
    • Sulfone, diiodomethyl p-tolyl
    • 1-(Diiodomethyl)sulfonyl-4-methyl benzene
    • BENZENE, 1-((DIIODOMETHYL)SULFONYL)-4-METHYL-
    • 4-tolyl diiodomethyl sulfone
    • diiodomethyl 4-tolyl sulfone
    • 1-[(diiodomethyl)sulfonyl]-4-methylbenzene
    • DIMPTS
    • RefChem:587800
    • Tolyl diiodomethyl sulfone
    • diiodomethyltolylsulfone
    • MFCD00072720
    • 1-(diiodomethylsulfonyl)-4-methylbenzene
    • C8H8I2O2S
    • Diiodomethyl 4-methylphenyl sulfone
    • DTXSID3032541
    • EINECS 243-468-3
    • UNII-FDJ36QMI3H
    • EPA Pesticide Chemical Code 101002
    • BRN 2212639
    • HSDB 8033
    • p-((Diiodomethyl)sulphonyl)toluene
    • 4-(DIIODOMETHYLSULFONYL)TOLUENE
    • 1-(diiodomethylsulfonyl)-4-methyl-benzene
    • diiodomethyl-p-tolylsulphone
    • diiodomethyl p-tolyl sulphone
    • SCHEMBL21818
    • 66456-97-1
    • CHEMBL1884140
    • DTXCID1012541
    • XOILGBPDXMVFIP-UHFFFAOYSA-N
    • 4-[(Diiodomethyl)sulfonyl]toluene
    • Tox21_303744
    • AKOS015890443
    • CS-W019145
    • DS-5005
    • 4-(DIIODOMETHYLSULFONYL) TOLUENE
    • NCGC00163712-01
    • NCGC00356977-01
    • 1-(Diiodomethanesulfonyl)-4-methylbenzene
    • FD140298
    • SY113189
    • CAS-20018-09-1
    • NS00008076
    • 018T091
    • Q11310933
    • 20018-09-1

  • Applications

    Diiodomethyl p-tolyl sulfone (CAS 20018-09-1) is typically used as a reactive intermediate in organic synthesis to introduce diiodomethyl functionality into aryl or aliphatic substrates; it also functions as a radical precursor or initiator for polymerization and crosslinking processes, underpinning applications in specialty polymers, coatings and inks. In addition, it can serve as a source of iodine-containing building blocks for the preparation of fine chemicals and pharmaceutical or agrochemical intermediates, and is commonly evaluated as a laboratory reagent for research and process development, subject to local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 18.65
    methanol 12.07
    isopropanol 15.89
    water 0.09
    ethyl acetate 84.71
    n-propanol 21.49
    acetone 116.36
    n-butanol 21.19
    acetonitrile 55.27
    DMF 266.82
    toluene 83.77
    isobutanol 18.45
    1,4-dioxane 163.21
    methyl acetate 107.98
    THF 347.79
    2-butanone 114.6
    n-pentanol 21.35
    sec-butanol 21.88
    n-hexane 3.78
    ethylene glycol 9.58
    NMP 411.95
    cyclohexane 8.73
    DMSO 96.78
    n-butyl acetate 78.33
    n-octanol 19.82
    chloroform 226.47
    n-propyl acetate 74.6
    acetic acid 43.63
    dichloromethane 182.38
    cyclohexanone 195.79
    propylene glycol 14.6
    isopropyl acetate 72.16
    DMAc 263.13
    2-ethoxyethanol 53.56
    isopentanol 22.42
    n-heptane 6.67
    ethyl formate 59.11
    1,2-dichloroethane 107.57
    n-hexanol 31.87
    2-methoxyethanol 69.49
    isobutyl acetate 55.89
    tetrachloromethane 27.25
    n-pentyl acetate 58.53
    transcutol 125.06
    n-heptanol 22.29
    ethylbenzene 41.96
    MIBK 70.88
    2-propoxyethanol 81.43
    tert-butanol 25.02
    MTBE 50.39
    2-butoxyethanol 53.42
    propionic acid 33.94
    o-xylene 52.9
    formic acid 17.71
    diethyl ether 47.12
    m-xylene 59.63
    p-xylene 51.55
    chlorobenzene 104.05
    dimethyl carbonate 87.04
    n-octane 3.12
    formamide 43.23
    cyclopentanone 332.19
    2-pentanone 90.98
    anisole 118.67
    cyclopentyl methyl ether 145.03
    gamma-butyrolactone 318.19
    1-methoxy-2-propanol 64.7
    pyridine 198.28
    3-pentanone 86.91
    furfural 331.42
    n-dodecane 3.2
    diethylene glycol 53.4
    diisopropyl ether 25.31
    tert-amyl alcohol 30.12
    acetylacetone 179.94
    n-hexadecane 3.77
    acetophenone 124.15
    methyl propionate 96.94
    isopentyl acetate 74.75
    trichloroethylene 330.83
    n-nonanol 21.81
    cyclohexanol 38.72
    benzyl alcohol 67.2
    2-ethylhexanol 30.31
    isooctanol 21.25
    dipropyl ether 45.46
    1,2-dichlorobenzene 105.85
    ethyl lactate 46.79
    propylene carbonate 170.07
    n-methylformamide 80.12
    2-pentanol 19.67
    n-pentane 4.3
    1-propoxy-2-propanol 66.76
    1-methoxy-2-propyl acetate 119.47
    2-(2-methoxypropoxy) propanol 74.64
    mesitylene 35.78
    ε-caprolactone 167.4
    p-cymene 33.5
    epichlorohydrin 297.82
    1,1,1-trichloroethane 121.63
    2-aminoethanol 17.51
    morpholine-4-carbaldehyde 316.7
    sulfolane 320.93
    2,2,4-trimethylpentane 4.35
    2-methyltetrahydrofuran 188.11
    n-hexyl acetate 63.92
    isooctane 3.52
    2-(2-butoxyethoxy)ethanol 74.12
    sec-butyl acetate 61.82
    tert-butyl acetate 97.5
    decalin 7.35
    glycerin 26.07
    diglyme 146.38
    acrylic acid 44.46
    isopropyl myristate 37.17
    n-butyric acid 45.17
    acetyl acetate 92.93
    di(2-ethylhexyl) phthalate 44.28
    ethyl propionate 74.68
    nitromethane 178.98
    1,2-diethoxyethane 70.6
    benzonitrile 109.26
    trioctyl phosphate 29.68
    1-bromopropane 47.83
    gamma-valerolactone 380.32
    n-decanol 18.47
    triethyl phosphate 46.31
    4-methyl-2-pentanol 17.86
    propionitrile 45.41
    vinylene carbonate 160.79
    1,1,2-trichlorotrifluoroethane 189.02
    DMS 100.07
    cumene 27.78
    2-octanol 18.0
    2-hexanone 78.65
    octyl acetate 43.04
    limonene 44.34
    1,2-dimethoxyethane 129.59
    ethyl orthosilicate 41.24
    tributyl phosphate 34.96
    diacetone alcohol 93.73
    N,N-dimethylaniline 84.84
    acrylonitrile 75.3
    aniline 79.1
    1,3-propanediol 22.54
    bromobenzene 120.37
    dibromomethane 104.06
    1,1,2,2-tetrachloroethane 201.98
    2-methyl-cyclohexyl acetate 74.15
    tetrabutyl urea 54.26
    diisobutyl methanol 23.48
    2-phenylethanol 75.04
    styrene 53.77
    dioctyl adipate 57.19
    dimethyl sulfate 150.91
    ethyl butyrate 69.53
    methyl lactate 64.35
    butyl lactate 49.72
    diethyl carbonate 51.04
    propanediol butyl ether 42.25
    triethyl orthoformate 57.33
    p-tert-butyltoluene 35.74
    methyl 4-tert-butylbenzoate 92.78
    morpholine 160.1
    tert-butylamine 17.14
    n-dodecanol 15.26
    dimethoxymethane 129.19
    ethylene carbonate 106.57
    cyrene 134.66
    2-ethoxyethyl acetate 95.09
    2-ethylhexyl acetate 66.31
    1,2,4-trichlorobenzene 145.88
    4-methylpyridine 186.49
    dibutyl ether 29.49
    2,6-dimethyl-4-heptanol 23.48
    DEF 124.92
    dimethyl isosorbide 180.38
    tetrachloroethylene 115.11
    eugenol 89.11
    triacetin 96.44
    span 80 63.7
    1,4-butanediol 13.43
    1,1-dichloroethane 93.52
    2-methyl-1-pentanol 25.44
    methyl formate 86.65
    2-methyl-1-butanol 22.5
    n-decane 4.54
    butyronitrile 45.7
    3,7-dimethyl-1-octanol 25.37
    1-chlorooctane 18.05
    1-chlorotetradecane 10.26
    n-nonane 3.81
    undecane 3.78
    tert-butylcyclohexane 6.54
    cyclooctane 4.16
    cyclopentanol 59.06
    tetrahydropyran 118.29
    tert-amyl methyl ether 55.5
    2,5,8-trioxanonane 109.62
    1-hexene 15.88
    2-isopropoxyethanol 47.33
    2,2,2-trifluoroethanol 37.89
    methyl butyrate 87.97

    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