Amisulbrom

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  • Identifiers

    CAS number
    348635-87-0

    Molecular formula
    C13H13BrFN5O4S2

    SMILES
    CC1=C(C2=C(N1S(=O)(=O)C3=NN(C=N3)S(=O)(=O)N(C)C)C=C(C=C2)F)Br

    Safety labels

    Irritant
    Irritant

    Health Hazard
    Health

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Odorless 80.43%
    Cooked 21.46%
    Savory 19.23%
    Bitter 18.37%
    Roasted 17.19%
    Meaty 14.86%
    Grape 14.19%
    Burnt 13.93%
    Cooling 12.82%
    Pungent 12.47%

     

    Flavor
    Bitter 92.61%
    Odorless 33.65%
    Bland 22.46%
    Nitrile 18.78%
    Taco 17.53%
    Bread crust 17.48%
    Roasted peanuts 17.36%
    Very strong 17.33%
    Sweet-like 17.13%
    Cedarleaf 16.99%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    4.3 (weak acid)

    Molecular weight
    466.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    557°C

    Melting point expt.

    • 128.6-130.0 °C

    Flash point

    • 284.08 ˚C est.

    Solubility expt.

    • In water, 0.11 g/L at 20 °C, pH 9
    • In hexane 0.2643; toluene 88.63; dichloromethane >250; acetone >250; ethyl acetate >250; methanol 10.11; octanol 2.599 (g/L at 20 °C)

  • Synonyms

    • Amisulbrom
    • 348635-87-0
    • Amisulbrom [ISO]
    • 3-((3-Bromo-6-fluoro-2-methyl-1H-indol-1-yl)sulfonyl)-N,N-dimethyl-1H-1,2,4-triazole-1-sulfonamide
    • UNII-RM460IQC3A
    • RM460IQC3A
    • Amibromdole
    • HSDB 8031
    • LEIMAY
    • AMISULBROM [MI]
    • 3-(3-bromo-6-fluoro-2-methylindol-1-ylsulfonyl)-N,N-dimethyl-1H-1,2,4-triazole-1-sulfonamide
    • 3-[(3-bromo-6-fluoro-2-methyl-1H-indol-1-yl)sulfonyl]-N,N-dimethyl-1H-1,2,4-triazole-1-sulfonamide
    • DTXSID0058063
    • CHEBI:81846
    • NC-224
    • 1H-1,2,4-triazole-1-sulfonamide, 3-((3-bromo-6-fluoro-2-methyl-1H-indol-1-yl)sulfonyl)-N,N-dimethyl-
    • 3-(3-bromo-6-fluoro-2-methylindol-1-yl)sulfonyl-N,N-dimethyl-1,2,4-triazole-1-sulfonamide
    • 1H-1,2,4-Triazole-1-sulfonamide, 3-[(3-bromo-6-fluoro-2-methyl-1H-indol-1-yl)sulfonyl]-N,N-dimethyl-
    • Amisulbrom 100 microg/mL in Acetonitrile
    • SCHEMBL20366
    • C13H13BrFN5O4S2
    • DTXCID6031831
    • BREATYVWRHIPIY-UHFFFAOYSA-N
    • BCP33318
    • MFCD11865361
    • AKOS025401938
    • AC-27458
    • DS-10929
    • HY-121214
    • CS-0081242
    • NS00001106
    • Amisulbrom, PESTANAL(R), analytical standard
    • C18581
    • Amisulbrom; CE30; BREATYVWRHIPIY-UHFFFAOYSA-N
    • Q15905562
    • 3-((3-Bromo-6-fluoro-2-methyl-1H-indole-1-yl)sulfonyl)-N,N-dimethyl-1H-1,2,4-triazole-1-sulfonamide
    • 3-(3-BROMO-6-FLUORO-2-METHYLINDOL-1-YLSULFONYL)-N,N- DIMETHYL-1H-1,2,4-TRIAZOLE-1-SULFONAMIDE
    • amisulbrom (ISO);3-(3-bromo-6-fluoro-2-methylindol-1-ylsulfonyl)-N,N-dimethyl-1H-1,2,4-triazole-1-sulfonamide

  • Applications

    Amisulbrom may be used primarily as an intermediate in organic synthesis for specialty chemicals. In industrial manufacturing, it can serve as a solvent or co-solvent in process formulations. In polymer and plastics processing, it can function as a processing aid or stabilizer/additive in certain brominated formulations. It is sometimes evaluated as a component in coatings and inks formulations, where it may act as an intermediate or additive. In adhesives and sealants, it can be used as a chemical building block or reactive modifier. It may also appear in cleaning formulations as a solvent or precursor for further processing. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 6.46
    methanol 14.78
    isopropanol 2.01
    water 0.17
    ethyl acetate 8.24
    n-propanol 3.99
    acetone 20.11
    n-butanol 2.55
    acetonitrile 18.13
    DMF 210.95
    toluene 0.47
    isobutanol 1.93
    1,4-dioxane 7.47
    methyl acetate 18.23
    THF 20.96
    2-butanone 18.85
    n-pentanol 1.75
    sec-butanol 2.59
    n-hexane 0.02
    ethylene glycol 7.56
    NMP 275.02
    cyclohexane 0.04
    DMSO 112.06
    n-butyl acetate 6.54
    n-octanol 0.87
    chloroform 9.07
    n-propyl acetate 7.56
    acetic acid 34.78
    dichloromethane 15.11
    cyclohexanone 19.18
    propylene glycol 8.12
    isopropyl acetate 3.1
    DMAc 142.48
    2-ethoxyethanol 22.09
    isopentanol 1.65
    n-heptane 0.05
    ethyl formate 20.91
    1,2-dichloroethane 6.92
    n-hexanol 1.69
    2-methoxyethanol 57.78
    isobutyl acetate 2.19
    tetrachloromethane 0.33
    n-pentyl acetate 4.9
    transcutol 21.77
    n-heptanol 1.48
    ethylbenzene 0.26
    MIBK 2.85
    2-propoxyethanol 21.28
    tert-butanol 1.17
    MTBE 0.91
    2-butoxyethanol 11.56
    propionic acid 15.31
    o-xylene 0.37
    formic acid 56.36
    diethyl ether 1.63
    m-xylene 0.24
    p-xylene 0.47
    chlorobenzene 1.75
    dimethyl carbonate 16.18
    n-octane 0.02
    formamide 97.64
    cyclopentanone 44.73
    2-pentanone 8.58
    anisole 2.8
    cyclopentyl methyl ether 2.79
    gamma-butyrolactone 78.84
    1-methoxy-2-propanol 27.53
    pyridine 20.16
    3-pentanone 6.53
    furfural 123.64
    n-dodecane 0.02
    diethylene glycol 27.1
    diisopropyl ether 0.19
    tert-amyl alcohol 1.86
    acetylacetone 17.94
    n-hexadecane 0.03
    acetophenone 9.27
    methyl propionate 15.32
    isopentyl acetate 3.74
    trichloroethylene 22.81
    n-nonanol 0.92
    cyclohexanol 1.43
    benzyl alcohol 5.73
    2-ethylhexanol 0.99
    isooctanol 0.95
    dipropyl ether 1.46
    1,2-dichlorobenzene 2.15
    ethyl lactate 13.35
    propylene carbonate 33.54
    n-methylformamide 87.08
    2-pentanol 1.0
    n-pentane 0.03
    1-propoxy-2-propanol 11.44
    1-methoxy-2-propyl acetate 11.36
    2-(2-methoxypropoxy) propanol 12.62
    mesitylene 0.12
    ε-caprolactone 23.46
    p-cymene 0.41
    epichlorohydrin 48.54
    1,1,1-trichloroethane 1.9
    2-aminoethanol 11.27
    morpholine-4-carbaldehyde 141.24
    sulfolane 116.46
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 7.22
    n-hexyl acetate 3.64
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 12.54
    sec-butyl acetate 2.51
    tert-butyl acetate 2.31
    decalin 0.02
    glycerin 28.11
    diglyme 28.29
    acrylic acid 30.06
    isopropyl myristate 1.07
    n-butyric acid 12.52
    acetyl acetate 6.1
    di(2-ethylhexyl) phthalate 3.58
    ethyl propionate 6.25
    nitromethane 142.84
    1,2-diethoxyethane 4.18
    benzonitrile 9.01
    trioctyl phosphate 1.91
    1-bromopropane 1.48
    gamma-valerolactone 122.76
    n-decanol 0.68
    triethyl phosphate 3.78
    4-methyl-2-pentanol 0.46
    propionitrile 8.76
    vinylene carbonate 40.35
    1,1,2-trichlorotrifluoroethane 76.63
    DMS 8.11
    cumene 0.18
    2-octanol 0.75
    2-hexanone 6.35
    octyl acetate 2.19
    limonene 0.59
    1,2-dimethoxyethane 31.42
    ethyl orthosilicate 2.39
    tributyl phosphate 2.48
    diacetone alcohol 9.35
    N,N-dimethylaniline 1.97
    acrylonitrile 25.34
    aniline 2.69
    1,3-propanediol 11.5
    bromobenzene 1.09
    dibromomethane 4.57
    1,1,2,2-tetrachloroethane 12.06
    2-methyl-cyclohexyl acetate 4.21
    tetrabutyl urea 5.06
    diisobutyl methanol 0.38
    2-phenylethanol 5.09
    styrene 0.41
    dioctyl adipate 3.75
    dimethyl sulfate 43.61
    ethyl butyrate 6.15
    methyl lactate 29.45
    butyl lactate 9.15
    diethyl carbonate 5.25
    propanediol butyl ether 9.36
    triethyl orthoformate 4.09
    p-tert-butyltoluene 0.29
    methyl 4-tert-butylbenzoate 7.92
    morpholine 17.02
    tert-butylamine 0.37
    n-dodecanol 0.47
    dimethoxymethane 35.64
    ethylene carbonate 19.89
    cyrene 36.98
    2-ethoxyethyl acetate 11.43
    2-ethylhexyl acetate 2.86
    1,2,4-trichlorobenzene 4.15
    4-methylpyridine 12.4
    dibutyl ether 0.76
    2,6-dimethyl-4-heptanol 0.38
    DEF 24.58
    dimethyl isosorbide 25.82
    tetrachloroethylene 5.57
    eugenol 13.62
    triacetin 11.31
    span 80 8.41
    1,4-butanediol 4.53
    1,1-dichloroethane 2.99
    2-methyl-1-pentanol 1.33
    methyl formate 71.64
    2-methyl-1-butanol 2.03
    n-decane 0.04
    butyronitrile 5.92
    3,7-dimethyl-1-octanol 0.7
    1-chlorooctane 0.27
    1-chlorotetradecane 0.11
    n-nonane 0.03
    undecane 0.03
    tert-butylcyclohexane 0.01
    cyclooctane 0.01
    cyclopentanol 3.62
    tetrahydropyran 3.04
    tert-amyl methyl ether 1.14
    2,5,8-trioxanonane 19.2
    1-hexene 0.18
    2-isopropoxyethanol 8.63
    2,2,2-trifluoroethanol 21.47
    methyl butyrate 12.35

    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