Isoxaflutole

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  • Identifiers

    CAS number
    141112-29-0

    Molecular formula
    C15H12F3NO4S

    SMILES
    CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C2=C(ON=C2)C3CC3

    Safety labels

    Health Hazard
    Health

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Odorless 64.55%
    Savory 22.39%
    Cooked 22.14%
    Roasted 20.19%
    Meaty 19.62%
    Grape 18.97%
    Bitter 17.61%
    Milky 15.87%
    Fatty 15.44%
    Cooling 15.4%

     

    Flavor
    Bitter 88.16%
    Odorless 33.5%
    Bland 23.78%
    Nitrile 19.33%
    Sweet-like 18.33%
    Bread crust 18.31%
    Taco 18.29%
    Cedarleaf 18.18%
    Very strong 17.84%
    Roasted peanuts 17.82%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    6.79 (neutral)

    Molecular weight
    359.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    556°C

    Melting point expt.

    • 138-138.5 °C

    Flash point

    • 193.82 ˚C est.

    Solubility expt.

    • In water, 6.2 mg/L at pH 5.5 and 20 °C

  • Synonyms

    • Isoxaflutole
    • 141112-29-0
    • Merlin
    • Balance
    • IFT cpd
    • DTXSID5034723
    • EXP 31130A
    • 0T9R0O0EYT
    • RPA 201772
    • RPA-201772
    • RP 201772
    • 264-EUP-99
    • DTXCID3014723
    • CHEBI:141213
    • (5-Cyclopropyl-4-isoxazolyl)(2-(methylsulfonyl)-4-(trifluoromethyl)phenyl)methanone
    • 5-cyclopropyl-4-[2-methanesulfonyl-4-(trifluoromethyl)benzoyl]-1,2-oxazole
    • 5-cyclopropyl-1,2-oxazol-4-yl alpha,alpha,alpha-trifluoro-2-mesyl-p-tolyl ketone
    • 5-CYCLOPROPYL-4-(2-METHANESULFONYL-4-TRIFLUOROMETHYLBENZOYL)ISOXAZOLE
    • 5-CYCLOPROPYLISOXAZOL-4-YL 2-MESYL-4-TRIFLUOROMETHYLPHENYL KETONE
    • (5-cyclopropyl-1,2-oxazol-4-yl)(alpha,alpha,alpha-trifluoro-2-mesyl-p-tolyl)methanone
    • (5-cyclopropyl-4-isoxazolyl)[2-(methylsulfonyl)-4-(trifluoromethyl)phenyl]methanone
    • 5-cyclopropyl-4-(2-methanesulfonyl-4-(trifluoromethyl)benzoyl)-1,2-oxazole
    • (5-Cyclopropyl-1,2-oxazol-4-yl)(2-(methylsulfonyl)-4-(trifluoromethyl)phenyl)methanone
    • (5-cyclopropyl-1,2-oxazol-4-yl)[2-(methylsulfonyl)-4-(trifluoromethyl)phenyl]methanone
    • RefChem:150149
    • 604-222-4
    • isoxaflutole (ISO); 5-cyclopropyl-1,2-oxazol-4-yl alpha,alpha,alpha-trifluoro-2-mesyl-p-tolyl ketone
    • (5-Cyclopropylisoxazol-4-yl)(2-(methylsulfonyl)-4-(trifluoromethyl)phenyl)methanone
    • Isoxaflutole [ISO]
    • MFCD03095707
    • Methanone, (5-cyclopropyl-4-isoxazolyl)[2-(methylsulfonyl)-4-(trifluoromethyl)phenyl]-
    • Merlin;RP 201772
    • (5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
    • UNII-0T9R0O0EYT
    • HSDB 7275
    • Methanone, (5-cyclopropyl-4-isoxazolyl)(2-(methylsulfonyl)-4-(trifluoromethyl)phenyl)-
    • ISOXAFLUTOLE [MI]
    • EINECS Annex I Index 606-054-00-7
    • ISOXAFLUTOLE [HSDB]
    • SCHEMBL66989
    • orb1306554
    • orb3025428
    • CHEMBL1887147
    • SCHEMBL29355326
    • MSK22576
    • Tox21_300923
    • EBC-13247
    • AKOS015904028
    • DB12938
    • (5-cyclopropylisoxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
    • Isoxaflutole 1000 microg/mL in Acetone
    • NCGC00164004-01
    • NCGC00164004-02
    • NCGC00164004-03
    • NCGC00254825-01
    • AC-24497
    • DS-11149
    • FI101209
    • HY-116139
    • CAS-141112-29-0
    • CS-0064124
    • NS00000652
    • C72620
    • EN300-7479955
    • Isoxaflutole, PESTANAL(R), analytical standard
    • F614774
    • Q15632908
    • Z3234892128
    • (5-Cyclopropyl-1,2-oxazol-4-yl)[2-(methanesulfonyl)-4-(trifluoromethyl)phenyl]methanone
    • (5-cyclopropylisoxazol-4-yl)(alpha,alpha,alpha-trifluoro-2-mesyl-p-tolyl)methanone
    • (5-CYCLOPROPYL-1,2-OXAZOL-4-YL)(.ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-2-MESYL-P-TOLYL)METHANONE
    • 141112-29-0

  • Applications

    Isoxaflutole (CAS 141112-29-0) is a herbicidal active ingredient used in crop protection in agriculture, primarily for maize (corn) and in crops where registered. It acts as an HPPD inhibitor and is applied as a soil-applied pre-emergence herbicide to control annual grasses and broadleaf weeds. It is formulated into commercial herbicide products and is commonly used in tank mixtures with other herbicides to broaden the spectrum and improve efficacy. Its use is limited to crops and rates approved by local registrations and formulation guidelines.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 10.91
    methanol 20.17
    isopropanol 5.95
    water 0.01
    ethyl acetate 32.76
    n-propanol 8.3
    acetone 67.15
    n-butanol 7.75
    acetonitrile 33.63
    DMF 169.7
    toluene 9.67
    isobutanol 5.24
    1,4-dioxane 60.11
    methyl acetate 42.4
    THF 93.44
    2-butanone 52.13
    n-pentanol 5.87
    sec-butanol 7.9
    n-hexane 0.13
    ethylene glycol 5.04
    NMP 159.16
    cyclohexane 0.37
    DMSO 139.34
    n-butyl acetate 19.04
    n-octanol 3.17
    chloroform 18.7
    n-propyl acetate 23.77
    acetic acid 26.05
    dichloromethane 25.42
    cyclohexanone 65.83
    propylene glycol 4.76
    isopropyl acetate 21.09
    DMAc 173.83
    2-ethoxyethanol 36.58
    isopentanol 7.14
    n-heptane 0.24
    ethyl formate 20.63
    1,2-dichloroethane 20.71
    n-hexanol 6.69
    2-methoxyethanol 71.4
    isobutyl acetate 8.93
    tetrachloromethane 0.91
    n-pentyl acetate 14.27
    transcutol 70.43
    n-heptanol 4.63
    ethylbenzene 4.65
    MIBK 20.05
    2-propoxyethanol 45.3
    tert-butanol 7.98
    MTBE 10.19
    2-butoxyethanol 21.34
    propionic acid 16.98
    o-xylene 6.12
    formic acid 19.53
    diethyl ether 15.94
    m-xylene 4.66
    p-xylene 4.94
    chlorobenzene 8.52
    dimethyl carbonate 32.05
    n-octane 0.12
    formamide 50.09
    cyclopentanone 95.13
    2-pentanone 35.34
    anisole 24.84
    cyclopentyl methyl ether 22.12
    gamma-butyrolactone 96.88
    1-methoxy-2-propanol 44.33
    pyridine 56.61
    3-pentanone 32.4
    furfural 94.52
    n-dodecane 0.19
    diethylene glycol 39.57
    diisopropyl ether 3.36
    tert-amyl alcohol 9.79
    acetylacetone 71.8
    n-hexadecane 0.23
    acetophenone 34.18
    methyl propionate 38.14
    isopentyl acetate 15.25
    trichloroethylene 46.15
    n-nonanol 4.01
    cyclohexanol 8.5
    benzyl alcohol 18.07
    2-ethylhexanol 4.96
    isooctanol 3.75
    dipropyl ether 9.14
    1,2-dichlorobenzene 9.33
    ethyl lactate 19.1
    propylene carbonate 35.0
    n-methylformamide 57.88
    2-pentanol 5.21
    n-pentane 0.19
    1-propoxy-2-propanol 25.09
    1-methoxy-2-propyl acetate 37.12
    2-(2-methoxypropoxy) propanol 31.67
    mesitylene 2.46
    ε-caprolactone 55.18
    p-cymene 3.8
    epichlorohydrin 92.76
    1,1,1-trichloroethane 8.78
    2-aminoethanol 9.18
    morpholine-4-carbaldehyde 155.22
    sulfolane 117.17
    2,2,4-trimethylpentane 0.2
    2-methyltetrahydrofuran 37.47
    n-hexyl acetate 15.26
    isooctane 0.1
    2-(2-butoxyethoxy)ethanol 34.16
    sec-butyl acetate 14.58
    tert-butyl acetate 23.74
    decalin 0.3
    glycerin 15.09
    diglyme 77.89
    acrylic acid 21.64
    isopropyl myristate 7.21
    n-butyric acid 18.97
    acetyl acetate 25.98
    di(2-ethylhexyl) phthalate 10.74
    ethyl propionate 24.32
    nitromethane 126.87
    1,2-diethoxyethane 22.54
    benzonitrile 21.02
    trioctyl phosphate 5.99
    1-bromopropane 7.04
    gamma-valerolactone 164.16
    n-decanol 3.23
    triethyl phosphate 11.41
    4-methyl-2-pentanol 3.58
    propionitrile 19.66
    vinylene carbonate 36.86
    1,1,2-trichlorotrifluoroethane 60.68
    DMS 27.29
    cumene 2.71
    2-octanol 2.92
    2-hexanone 25.03
    octyl acetate 10.0
    limonene 5.34
    1,2-dimethoxyethane 77.44
    ethyl orthosilicate 9.89
    tributyl phosphate 7.17
    diacetone alcohol 33.99
    N,N-dimethylaniline 14.63
    acrylonitrile 38.3
    aniline 15.19
    1,3-propanediol 14.69
    bromobenzene 6.96
    dibromomethane 11.88
    1,1,2,2-tetrachloroethane 28.23
    2-methyl-cyclohexyl acetate 17.24
    tetrabutyl urea 14.98
    diisobutyl methanol 3.31
    2-phenylethanol 18.86
    styrene 5.89
    dioctyl adipate 14.31
    dimethyl sulfate 55.3
    ethyl butyrate 18.73
    methyl lactate 32.65
    butyl lactate 14.36
    diethyl carbonate 13.29
    propanediol butyl ether 14.84
    triethyl orthoformate 14.6
    p-tert-butyltoluene 3.33
    methyl 4-tert-butylbenzoate 27.27
    morpholine 64.95
    tert-butylamine 3.27
    n-dodecanol 2.5
    dimethoxymethane 87.64
    ethylene carbonate 26.38
    cyrene 46.06
    2-ethoxyethyl acetate 31.71
    2-ethylhexyl acetate 12.62
    1,2,4-trichlorobenzene 15.14
    4-methylpyridine 46.25
    dibutyl ether 5.31
    2,6-dimethyl-4-heptanol 3.31
    DEF 55.83
    dimethyl isosorbide 54.14
    tetrachloroethylene 15.65
    eugenol 27.86
    triacetin 28.97
    span 80 19.75
    1,4-butanediol 5.76
    1,1-dichloroethane 10.32
    2-methyl-1-pentanol 6.49
    methyl formate 47.11
    2-methyl-1-butanol 7.51
    n-decane 0.26
    butyronitrile 14.93
    3,7-dimethyl-1-octanol 4.02
    1-chlorooctane 1.68
    1-chlorotetradecane 0.94
    n-nonane 0.18
    undecane 0.22
    tert-butylcyclohexane 0.21
    cyclooctane 0.12
    cyclopentanol 10.68
    tetrahydropyran 27.88
    tert-amyl methyl ether 11.44
    2,5,8-trioxanonane 58.92
    1-hexene 1.25
    2-isopropoxyethanol 22.07
    2,2,2-trifluoroethanol 13.51
    methyl butyrate 28.92

    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