Pyrasulfotole

Overview IFRA Request a quote

  • Identifiers

    CAS number
    365400-11-9

    Molecular formula
    C14H13F3N2O4S

    SMILES
    CC1=C(C(=O)N(N1)C)C(=O)C2=C(C=C(C=C2)C(F)(F)F)S(=O)(=O)C

    Safety labels

    Health Hazard
    Health

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Odorless 74.72%
    Savory 21.23%
    Cooked 20.77%
    Bitter 20.31%
    Grape 19.11%
    Roasted 18.08%
    Meaty 16.36%
    Burnt 15.8%
    Milky 15.47%
    Cooling 14.58%

     

    Flavor
    Bitter 85.28%
    Odorless 37.88%
    Bland 23.54%
    Nitrile 19.64%
    Bread crust 18.93%
    Taco 18.85%
    Sweet-like 18.66%
    Roasted peanuts 18.47%
    Cedarleaf 18.33%
    Very strong 18.19%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.0

    pKa est.
    7.35 (neutral)

    Molecular weight
    362.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    586°C

    Melting point expt.

    • 201 °C

    Flash point

    • 218.18 ˚C est.

    Solubility expt.

    • In ethanol 21.6, n-hexane 0.038, toluene 6.86, acetone 89.2, dichloromethane 120-150, ethyl acetate 37.2, DMSO >600 (all in g/L, 20 °C)
    • In water, 4.2 (pH 4); 69.1 (pH 7); 49 (pH 9), all in g/L at 20 °C

  • Synonyms

    • Pyrasulfotole
    • 365400-11-9
    • Pyrasulfotole [ISO]
    • (5-hydroxy-1,3-dimethyl-1H-pyrazol-4-yl)(2-(methylsulfonyl)-4-(trifluoromethyl)phenyl)methanone
    • PYRASULFATOLE
    • HSDB 7879
    • M31E7U368M
    • 2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
    • DTXSID2044343
    • CHEBI:141518
    • (5-Hydroxy-1,3-dimethyl-1H-pyrazol-4-yl)[2-(methylsulfonyl)-4-(trifluoromethyl)phenyl]methanone
    • Pyrasulfotole 100 microg/mL in Acetonitrile
    • 2,5-dimethyl-4-(2-methylsulfonyl-4-(trifluoromethyl)benzoyl)-1H-pyrazol-3-one
    • (5-hydroxy-1,3-dimethyl-1H-pyrazol-4-yl)(alpha,alpha,alpha-trifluoro-2-mesyl-p-tolyl)methanone
    • (5-hydroxy-1,3-dimethyl-1H-pyrazol-4-yl)[2-(methanesulfonyl)-4-(trifluoromethyl)phenyl]methanone
    • METHANONE, (5-HYDROXY-1,3-DIMETHYL-1H-PYRAZOL-4-YL)(2-(METHYLSULFONYL)-4-(TRIFLUOROMETHYL)PHENYL)-
    • UNII-M31E7U368M
    • (5-hydroxy-1,3-dimethyl-1H-pyrazol-4-yl)(2-(methanesulfonyl)-4-(trifluoromethyl)phenyl)methanone
    • Methanone, (5-hydroxy-1,3-dimethyl-1H-pyrazol-4-yl)[2-(methylsulfonyl)-4-(trifluoromethyl)phenyl]-
    • Pyrasulfotole Technical
    • SCHEMBL119221
    • DTXCID0024343
    • SCHEMBL25396934
    • CZRVDACSCJKRFL-UHFFFAOYSA-N
    • DWSPRBSLSXQIEJ-UHFFFAOYSA-N
    • HY-W714229
    • USEPA/OPP Pesticide Code: 000692
    • FP102962
    • CS-0820474
    • NS00073933
    • Q27283409
    • Methanone, (5-hydroxy-1,3-dimethyl-1H-pyrazol-4-yl)
    • 5-hydroxy-1,3-dimethylpyrazol-4-yl 2-mesyl-4-(trifluoromethyl)phenyl ketone
    • 609-256-3

  • Applications

    Pyrasulfotole (CAS 365400-11-9) is an agricultural herbicide active ingredient used for post-emergence weed control in crops such as cereals (wheat, barley) and oilseed crops (canola). It is commonly formulated in premixes with other herbicides (for example bromoxynil) to broaden the weed spectrum and improve efficacy against broadleaf weeds and some grasses. Typical applications include foliar sprays in arable farming, tank-mix programs within cereal and canola rotations, and use in commercial herbicide formulations as an active component, with label directions and local regulations guiding its use.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 79.41
    methanol 173.12
    isopropanol 33.49
    water 0.12
    ethyl acetate 45.31
    n-propanol 44.04
    acetone 197.23
    n-butanol 34.69
    acetonitrile 66.81
    DMF 771.93
    toluene 3.97
    isobutanol 18.86
    1,4-dioxane 66.33
    methyl acetate 63.06
    THF 191.82
    2-butanone 97.17
    n-pentanol 17.52
    sec-butanol 26.17
    n-hexane 0.14
    ethylene glycol 21.1
    NMP 381.22
    cyclohexane 0.19
    DMSO 681.25
    n-butyl acetate 17.96
    n-octanol 4.0
    chloroform 27.57
    n-propyl acetate 31.12
    acetic acid 114.03
    dichloromethane 46.09
    cyclohexanone 90.56
    propylene glycol 25.7
    isopropyl acetate 20.13
    DMAc 356.52
    2-ethoxyethanol 109.39
    isopentanol 19.11
    n-heptane 0.16
    ethyl formate 61.21
    1,2-dichloroethane 33.12
    n-hexanol 11.47
    2-methoxyethanol 280.41
    isobutyl acetate 7.59
    tetrachloromethane 1.03
    n-pentyl acetate 13.35
    transcutol 78.96
    n-heptanol 6.58
    ethylbenzene 2.13
    MIBK 24.11
    2-propoxyethanol 87.11
    tert-butanol 21.65
    MTBE 7.74
    2-butoxyethanol 35.02
    propionic acid 43.67
    o-xylene 2.67
    formic acid 126.94
    diethyl ether 22.1
    m-xylene 2.21
    p-xylene 2.16
    chlorobenzene 5.13
    dimethyl carbonate 58.82
    n-octane 0.08
    formamide 290.93
    cyclopentanone 186.66
    2-pentanone 74.25
    anisole 20.52
    cyclopentyl methyl ether 24.33
    gamma-butyrolactone 199.5
    1-methoxy-2-propanol 159.98
    pyridine 71.69
    3-pentanone 42.14
    furfural 191.16
    n-dodecane 0.08
    diethylene glycol 81.29
    diisopropyl ether 1.88
    tert-amyl alcohol 17.69
    acetylacetone 100.24
    n-hexadecane 0.1
    acetophenone 33.58
    methyl propionate 67.11
    isopentyl acetate 11.56
    trichloroethylene 67.92
    n-nonanol 4.48
    cyclohexanol 12.88
    benzyl alcohol 28.0
    2-ethylhexanol 5.11
    isooctanol 4.22
    dipropyl ether 9.55
    1,2-dichlorobenzene 6.01
    ethyl lactate 31.36
    propylene carbonate 60.25
    n-methylformamide 325.98
    2-pentanol 13.1
    n-pentane 0.22
    1-propoxy-2-propanol 40.71
    1-methoxy-2-propyl acetate 33.52
    2-(2-methoxypropoxy) propanol 33.12
    mesitylene 0.96
    ε-caprolactone 72.54
    p-cymene 1.74
    epichlorohydrin 186.61
    1,1,1-trichloroethane 7.42
    2-aminoethanol 42.58
    morpholine-4-carbaldehyde 287.01
    sulfolane 260.21
    2,2,4-trimethylpentane 0.1
    2-methyltetrahydrofuran 48.39
    n-hexyl acetate 13.08
    isooctane 0.05
    2-(2-butoxyethoxy)ethanol 39.07
    sec-butyl acetate 11.44
    tert-butyl acetate 16.98
    decalin 0.12
    glycerin 61.51
    diglyme 88.53
    acrylic acid 58.99
    isopropyl myristate 4.34
    n-butyric acid 56.19
    acetyl acetate 23.36
    di(2-ethylhexyl) phthalate 9.34
    ethyl propionate 31.12
    nitromethane 393.94
    1,2-diethoxyethane 18.59
    benzonitrile 19.76
    trioctyl phosphate 5.79
    1-bromopropane 9.27
    gamma-valerolactone 315.83
    n-decanol 3.21
    triethyl phosphate 9.48
    4-methyl-2-pentanol 5.31
    propionitrile 37.44
    vinylene carbonate 67.57
    1,1,2-trichlorotrifluoroethane 138.16
    DMS 20.75
    cumene 1.25
    2-octanol 3.31
    2-hexanone 35.36
    octyl acetate 7.56
    limonene 2.52
    1,2-dimethoxyethane 162.8
    ethyl orthosilicate 7.69
    tributyl phosphate 6.86
    diacetone alcohol 49.38
    N,N-dimethylaniline 12.97
    acrylonitrile 76.05
    aniline 17.87
    1,3-propanediol 73.49
    bromobenzene 3.09
    dibromomethane 18.18
    1,1,2,2-tetrachloroethane 37.89
    2-methyl-cyclohexyl acetate 12.79
    tetrabutyl urea 14.99
    diisobutyl methanol 2.46
    2-phenylethanol 20.19
    styrene 2.82
    dioctyl adipate 11.65
    dimethyl sulfate 110.13
    ethyl butyrate 17.86
    methyl lactate 74.25
    butyl lactate 17.96
    diethyl carbonate 11.86
    propanediol butyl ether 24.5
    triethyl orthoformate 12.16
    p-tert-butyltoluene 1.46
    methyl 4-tert-butylbenzoate 22.76
    morpholine 123.78
    tert-butylamine 6.16
    n-dodecanol 2.12
    dimethoxymethane 273.58
    ethylene carbonate 44.05
    cyrene 62.94
    2-ethoxyethyl acetate 27.98
    2-ethylhexyl acetate 8.2
    1,2,4-trichlorobenzene 9.61
    4-methylpyridine 58.4
    dibutyl ether 3.84
    2,6-dimethyl-4-heptanol 2.46
    DEF 110.67
    dimethyl isosorbide 58.57
    tetrachloroethylene 18.77
    eugenol 30.9
    triacetin 23.36
    span 80 21.63
    1,4-butanediol 21.76
    1,1-dichloroethane 14.1
    2-methyl-1-pentanol 11.76
    methyl formate 222.31
    2-methyl-1-butanol 19.17
    n-decane 0.15
    butyronitrile 34.54
    3,7-dimethyl-1-octanol 3.37
    1-chlorooctane 1.11
    1-chlorotetradecane 0.46
    n-nonane 0.11
    undecane 0.11
    tert-butylcyclohexane 0.09
    cyclooctane 0.05
    cyclopentanol 22.54
    tetrahydropyran 31.36
    tert-amyl methyl ether 9.1
    2,5,8-trioxanonane 59.99
    1-hexene 1.37
    2-isopropoxyethanol 40.45
    2,2,2-trifluoroethanol 43.54
    methyl butyrate 47.68

    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