Brassilexin

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  • Identifiers

    CAS number
    119752-76-0

    Molecular formula
    C9H6N2S

    SMILES
    C1=CC=C2C(=C1)C3=C(N2)SN=C3

    Safety labels

  • Odor profile

    Fragrance
    Burnt 51.77%
    Fruity 47.93%
    Meaty 37.0%
    Sulfurous 36.24%
    Cheesy 35.16%
    Roasted 34.58%
    Cooked 32.63%
    Earthy 31.18%
    Musty 30.31%
    Animal 29.72%

     

    Flavor
    Bitter 85.54%
    Very strong 22.98%
    Indole 22.49%
    Moth ball 21.95%
    Cereal 21.52%
    Animal 21.45%
    Naphthelene 21.2%
    Fecal 20.51%
    Roasted 19.61%
    Scallion 19.23%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    6.4 (neutral)

    Molecular weight
    174.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    404°C

    Melting point expt.

    • 164 - 167 °C

    Flash point

    • 117.05 ˚C est.

  • Synonyms

    • Brassilexin
    • 119752-76-0
    • 4H-[1,2]thiazolo[5,4-b]indole
    • 4H-(1,2)thiazolo(5,4-b)indole
    • RefChem:121312
    • 8H-isothiazolo[5,4-b]indole
    • Brassilexine
    • 2h-[1,2]thiazolo[5,4-b]indole
    • 8H-Isothiazolo(5,4-b)indole
    • isothiazolo[5,4-b]indole
    • 4H-isothiazolo[5,4-b]indole
    • orb1702479
    • SCHEMBL5057115
    • SCHEMBL10042213
    • DTXSID90923097
    • CHEBI:169691
    • GLXC-04194
    • AIA19282
    • AKOS040746644
    • DB-228076
    • HY-116128
    • 119752-76-0

  • Applications

    Brassilexin (CAS 119752-76-0) is an organic chemical evaluated for a range of industrial applications; it may serve as an intermediate in organic synthesis; as a solvent or processing aid in industrial manufacturing; as a stabilizer or chelating agent in polymer formulations; and as an additive in coatings and inks where it can function as a processing solvent or formulation aid.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 10.77
    methanol 9.51
    isopropanol 8.44
    water 0.07
    ethyl acetate 20.06
    n-propanol 10.77
    acetone 33.32
    n-butanol 11.46
    acetonitrile 5.6
    DMF 84.8
    toluene 2.84
    isobutanol 8.98
    1,4-dioxane 30.86
    methyl acetate 23.14
    THF 89.05
    2-butanone 29.17
    n-pentanol 13.15
    sec-butanol 9.49
    n-hexane 0.43
    ethylene glycol 6.61
    NMP 65.07
    cyclohexane 0.25
    DMSO 53.56
    n-butyl acetate 18.05
    n-octanol 11.04
    chloroform 13.09
    n-propyl acetate 20.13
    acetic acid 12.61
    dichloromethane 16.83
    cyclohexanone 32.37
    propylene glycol 6.06
    isopropyl acetate 16.36
    DMAc 71.55
    2-ethoxyethanol 36.85
    isopentanol 13.16
    n-heptane 1.28
    ethyl formate 12.56
    1,2-dichloroethane 15.35
    n-hexanol 15.69
    2-methoxyethanol 44.15
    isobutyl acetate 17.32
    tetrachloromethane 2.3
    n-pentyl acetate 22.23
    transcutol 79.32
    n-heptanol 14.16
    ethylbenzene 4.09
    MIBK 20.76
    2-propoxyethanol 40.57
    tert-butanol 11.36
    MTBE 10.92
    2-butoxyethanol 32.55
    propionic acid 11.93
    o-xylene 3.66
    formic acid 6.3
    diethyl ether 10.7
    m-xylene 4.26
    p-xylene 6.37
    chlorobenzene 7.99
    dimethyl carbonate 20.61
    n-octane 0.94
    formamide 14.87
    cyclopentanone 62.17
    2-pentanone 26.19
    anisole 17.81
    cyclopentyl methyl ether 24.74
    gamma-butyrolactone 62.25
    1-methoxy-2-propanol 34.78
    pyridine 21.74
    3-pentanone 18.44
    furfural 52.03
    n-dodecane 1.14
    diethylene glycol 35.21
    diisopropyl ether 4.88
    tert-amyl alcohol 12.13
    acetylacetone 35.95
    n-hexadecane 1.26
    acetophenone 25.24
    methyl propionate 24.02
    isopentyl acetate 19.81
    trichloroethylene 30.7
    n-nonanol 11.9
    cyclohexanol 9.67
    benzyl alcohol 18.76
    2-ethylhexanol 12.39
    isooctanol 13.56
    dipropyl ether 12.73
    1,2-dichlorobenzene 11.35
    ethyl lactate 16.07
    propylene carbonate 29.3
    n-methylformamide 24.43
    2-pentanol 9.62
    n-pentane 0.38
    1-propoxy-2-propanol 28.23
    1-methoxy-2-propyl acetate 29.58
    2-(2-methoxypropoxy) propanol 31.6
    mesitylene 3.49
    ε-caprolactone 31.31
    p-cymene 6.73
    epichlorohydrin 61.4
    1,1,1-trichloroethane 9.54
    2-aminoethanol 9.65
    morpholine-4-carbaldehyde 69.03
    sulfolane 66.03
    2,2,4-trimethylpentane 0.74
    2-methyltetrahydrofuran 33.63
    n-hexyl acetate 21.95
    isooctane 0.72
    2-(2-butoxyethoxy)ethanol 41.85
    sec-butyl acetate 15.33
    tert-butyl acetate 19.42
    decalin 0.92
    glycerin 15.1
    diglyme 68.86
    acrylic acid 13.25
    isopropyl myristate 12.43
    n-butyric acid 15.82
    acetyl acetate 13.2
    di(2-ethylhexyl) phthalate 15.14
    ethyl propionate 19.24
    nitromethane 32.82
    1,2-diethoxyethane 27.77
    benzonitrile 15.63
    trioctyl phosphate 11.99
    1-bromopropane 5.95
    gamma-valerolactone 67.61
    n-decanol 10.14
    triethyl phosphate 12.78
    4-methyl-2-pentanol 9.12
    propionitrile 8.52
    vinylene carbonate 24.5
    1,1,2-trichlorotrifluoroethane 36.13
    DMS 21.31
    cumene 5.09
    2-octanol 10.78
    2-hexanone 22.92
    octyl acetate 15.82
    limonene 8.29
    1,2-dimethoxyethane 56.33
    ethyl orthosilicate 12.43
    tributyl phosphate 12.12
    diacetone alcohol 29.14
    N,N-dimethylaniline 16.76
    acrylonitrile 12.75
    aniline 9.93
    1,3-propanediol 15.23
    bromobenzene 6.65
    dibromomethane 7.55
    1,1,2,2-tetrachloroethane 22.73
    2-methyl-cyclohexyl acetate 18.55
    tetrabutyl urea 18.23
    diisobutyl methanol 9.09
    2-phenylethanol 21.81
    styrene 4.22
    dioctyl adipate 17.94
    dimethyl sulfate 38.44
    ethyl butyrate 17.3
    methyl lactate 19.57
    butyl lactate 20.8
    diethyl carbonate 12.81
    propanediol butyl ether 25.3
    triethyl orthoformate 15.4
    p-tert-butyltoluene 6.5
    methyl 4-tert-butylbenzoate 27.68
    morpholine 34.5
    tert-butylamine 6.3
    n-dodecanol 8.35
    dimethoxymethane 55.88
    ethylene carbonate 18.97
    cyrene 39.0
    2-ethoxyethyl acetate 34.73
    2-ethylhexyl acetate 16.19
    1,2,4-trichlorobenzene 15.24
    4-methylpyridine 18.41
    dibutyl ether 10.41
    2,6-dimethyl-4-heptanol 9.09
    DEF 29.43
    dimethyl isosorbide 50.82
    tetrachloroethylene 14.88
    eugenol 33.31
    triacetin 27.65
    span 80 24.97
    1,4-butanediol 10.69
    1,1-dichloroethane 9.1
    2-methyl-1-pentanol 14.63
    methyl formate 23.48
    2-methyl-1-butanol 11.59
    n-decane 1.45
    butyronitrile 9.41
    3,7-dimethyl-1-octanol 11.3
    1-chlorooctane 5.88
    1-chlorotetradecane 3.52
    n-nonane 1.13
    undecane 1.26
    tert-butylcyclohexane 1.13
    cyclooctane 0.24
    cyclopentanol 14.93
    tetrahydropyran 19.59
    tert-amyl methyl ether 12.52
    2,5,8-trioxanonane 52.91
    1-hexene 2.54
    2-isopropoxyethanol 29.18
    2,2,2-trifluoroethanol 10.43
    methyl butyrate 22.88

    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