Triazoxide

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  • Identifiers

    CAS number
    72459-58-6

    Molecular formula
    C10H6ClN5O

    SMILES
    C1=CC2=C(C=C1Cl)[N+](=NC(=N2)N3C=CN=C3)[O-]

    Safety labels

    Acute Toxic
    Acute Toxic

  • Odor profile

    Fragrance
    Odorless 35.59%
    Animal 32.22%
    Burnt 31.23%
    Fruity 30.05%
    Roasted 28.86%
    Bitter 24.38%
    Grape 24.09%
    Sweet 23.81%
    Nutty 23.51%
    Musty 23.01%

     

    Flavor
    Bitter 92.93%
    Odorless 32.76%
    Very strong 20.32%
    Indole 19.69%
    Cereal 19.31%
    Sweet-like 19.15%
    Nitrile 19.13%
    Bread crust 19.06%
    Moth ball 18.59%
    Rotten 18.41%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.9

    pKa est.
    3.38 (weak acid)

    Molecular weight
    247.64 g/mol

    Flash point

    • 246.4 ˚C est.

  • Synonyms

    • Triazoxide
    • Triazoxide [ISO]
    • BAY-SAS-9244
    • 7-Chloro-3-(1H-imidazol-1-yl)-1,2,4-benzotriazine 1-oxide
    • TRIAZOXIDE [MI]
    • 1C2N58DT4P
    • DTXSID3058169
    • CHEBI:83335
    • 7-chloro-3-imidazol-1-yl-1,2,4-benzotriazine 1-oxide
    • 1,2,4-Benzotriazine, 7-chloro-3-(1H-imidazol-1-yl)-, 1-oxide
    • UNII-1C2N58DT4P
    • EINECS 276-668-4
    • RefChem:190875
    • DTXCID9031937
    • 72459-58-6
    • Triazoxid
    • 7-chloro-3-imidazol-1-yl-1-oxido-1,2,4-benzotriazin-1-ium
    • SCHEMBL22499
    • SCHEMBL29409200
    • SCHEMBL30055834
    • MSK21150
    • NS00006659
    • Triazoxid, PESTANAL(R), analytical standard
    • H58039
    • Q3136310
    • 7-Chloro-3-(1H-imidazol-1-yl)-1-oxo-1H-1,2,4-benzotriazin-1-ium-2-ide
    • 72459-58-6

  • Applications

    Triazoxide is primarily used as an intermediate in organic synthesis, serving as a building block for pharmaceutical and agrochemical compounds. It is often evaluated for applications in specialty polymers and materials, where its triazole-containing structure enables functionalization or crosslinking. In coatings and inks, it may function as a precursor to functional additives. The compound is also explored as a ligand or catalytic precursor in organic synthesis and as a building block for other heterocyclic compounds in research and process development. Its use is typically limited to development or manufacturing contexts and is subject to local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3.24
    methanol 3.91
    isopropanol 2.31
    water 0.03
    ethyl acetate 16.88
    n-propanol 3.48
    acetone 30.82
    n-butanol 3.44
    acetonitrile 21.75
    DMF 79.29
    toluene 4.48
    isobutanol 3.07
    1,4-dioxane 18.72
    methyl acetate 29.11
    THF 41.74
    2-butanone 41.54
    n-pentanol 4.6
    sec-butanol 3.66
    n-hexane 0.05
    ethylene glycol 3.86
    NMP 58.81
    cyclohexane 0.1
    DMSO 47.07
    n-butyl acetate 13.05
    n-octanol 2.46
    chloroform 7.9
    n-propyl acetate 17.06
    acetic acid 11.03
    dichloromethane 18.99
    cyclohexanone 40.71
    propylene glycol 2.71
    isopropyl acetate 8.68
    DMAc 144.36
    2-ethoxyethanol 22.71
    isopentanol 4.58
    n-heptane 0.18
    ethyl formate 20.2
    1,2-dichloroethane 15.79
    n-hexanol 4.07
    2-methoxyethanol 34.18
    isobutyl acetate 8.42
    tetrachloromethane 0.51
    n-pentyl acetate 8.88
    transcutol 74.71
    n-heptanol 3.37
    ethylbenzene 2.95
    MIBK 9.5
    2-propoxyethanol 20.48
    tert-butanol 3.36
    MTBE 3.12
    2-butoxyethanol 14.31
    propionic acid 8.37
    o-xylene 3.51
    formic acid 10.84
    diethyl ether 3.02
    m-xylene 2.54
    p-xylene 6.09
    chlorobenzene 7.7
    dimethyl carbonate 14.92
    n-octane 0.09
    formamide 24.97
    cyclopentanone 47.48
    2-pentanone 18.48
    anisole 11.76
    cyclopentyl methyl ether 9.24
    gamma-butyrolactone 46.16
    1-methoxy-2-propanol 18.31
    pyridine 43.26
    3-pentanone 17.61
    furfural 63.82
    n-dodecane 0.17
    diethylene glycol 24.33
    diisopropyl ether 0.76
    tert-amyl alcohol 4.43
    acetylacetone 30.46
    n-hexadecane 0.21
    acetophenone 23.75
    methyl propionate 20.26
    isopentyl acetate 11.88
    trichloroethylene 32.16
    n-nonanol 3.0
    cyclohexanol 5.31
    benzyl alcohol 15.59
    2-ethylhexanol 4.26
    isooctanol 3.22
    dipropyl ether 4.39
    1,2-dichlorobenzene 7.74
    ethyl lactate 12.22
    propylene carbonate 22.93
    n-methylformamide 29.83
    2-pentanol 2.12
    n-pentane 0.04
    1-propoxy-2-propanol 12.95
    1-methoxy-2-propyl acetate 18.91
    2-(2-methoxypropoxy) propanol 23.34
    mesitylene 1.41
    ε-caprolactone 33.97
    p-cymene 3.39
    epichlorohydrin 58.25
    1,1,1-trichloroethane 4.74
    2-aminoethanol 5.05
    morpholine-4-carbaldehyde 66.51
    sulfolane 49.86
    2,2,4-trimethylpentane 0.1
    2-methyltetrahydrofuran 18.91
    n-hexyl acetate 8.2
    isooctane 0.04
    2-(2-butoxyethoxy)ethanol 26.36
    sec-butyl acetate 9.39
    tert-butyl acetate 7.49
    decalin 0.18
    glycerin 9.34
    diglyme 52.84
    acrylic acid 12.26
    isopropyl myristate 4.6
    n-butyric acid 9.97
    acetyl acetate 9.51
    di(2-ethylhexyl) phthalate 8.05
    ethyl propionate 16.23
    nitromethane 51.41
    1,2-diethoxyethane 18.68
    benzonitrile 23.69
    trioctyl phosphate 4.66
    1-bromopropane 3.69
    gamma-valerolactone 74.55
    n-decanol 2.67
    triethyl phosphate 9.07
    4-methyl-2-pentanol 1.93
    propionitrile 17.8
    vinylene carbonate 26.51
    1,1,2-trichlorotrifluoroethane 37.9
    DMS 16.16
    cumene 2.26
    2-octanol 2.13
    2-hexanone 20.13
    octyl acetate 6.22
    limonene 3.73
    1,2-dimethoxyethane 46.56
    ethyl orthosilicate 7.37
    tributyl phosphate 7.01
    diacetone alcohol 16.16
    N,N-dimethylaniline 10.28
    acrylonitrile 34.56
    aniline 10.98
    1,3-propanediol 8.31
    bromobenzene 6.3
    dibromomethane 6.92
    1,1,2,2-tetrachloroethane 19.13
    2-methyl-cyclohexyl acetate 11.07
    tetrabutyl urea 13.42
    diisobutyl methanol 2.55
    2-phenylethanol 12.82
    styrene 3.99
    dioctyl adipate 9.98
    dimethyl sulfate 24.18
    ethyl butyrate 13.16
    methyl lactate 15.95
    butyl lactate 11.05
    diethyl carbonate 10.45
    propanediol butyl ether 11.84
    triethyl orthoformate 10.03
    p-tert-butyltoluene 2.49
    methyl 4-tert-butylbenzoate 13.64
    morpholine 23.09
    tert-butylamine 1.28
    n-dodecanol 2.28
    dimethoxymethane 33.45
    ethylene carbonate 20.17
    cyrene 27.83
    2-ethoxyethyl acetate 19.88
    2-ethylhexyl acetate 10.0
    1,2,4-trichlorobenzene 12.07
    4-methylpyridine 33.83
    dibutyl ether 4.2
    2,6-dimethyl-4-heptanol 2.55
    DEF 32.34
    dimethyl isosorbide 36.96
    tetrachloroethylene 10.14
    eugenol 19.31
    triacetin 15.02
    span 80 12.77
    1,4-butanediol 4.78
    1,1-dichloroethane 6.37
    2-methyl-1-pentanol 6.57
    methyl formate 29.42
    2-methyl-1-butanol 4.56
    n-decane 0.2
    butyronitrile 12.31
    3,7-dimethyl-1-octanol 3.76
    1-chlorooctane 1.17
    1-chlorotetradecane 0.81
    n-nonane 0.13
    undecane 0.19
    tert-butylcyclohexane 0.15
    cyclooctane 0.04
    cyclopentanol 6.25
    tetrahydropyran 10.21
    tert-amyl methyl ether 4.07
    2,5,8-trioxanonane 40.78
    1-hexene 0.63
    2-isopropoxyethanol 14.9
    2,2,2-trifluoroethanol 8.93
    methyl butyrate 23.92

    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