2-(o-Tolyl)benzothiazole

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  • Identifiers

    CAS number
    15903-58-9

    Molecular formula
    C14H11NS

    SMILES
    CC1=CC=CC=C1C2=NC3=CC=CC=C3S2

  • Odor profile

    Fragrance
    Floral 61.45%
    Burnt 45.71%
    Animal 42.08%
    Sulfurous 41.49%
    Fruity 38.8%
    Earthy 37.78%
    Meaty 35.46%
    Roasted 32.31%
    Musty 31.64%
    Woody 30.54%

     

    Flavor
    Coffee 40.84%
    Roasted 39.51%
    Nutty 37.1%
    Bitter 35.06%
    Fecal 32.76%
    Burnt 30.62%
    Musty 30.22%
    Earthy 29.19%
    Rubber 28.65%
    Animal 27.96%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    4.6

    pKa est.
    5.04 (weak acid)

    Molecular weight
    225.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    375°C

    Flash point

    • 155.76 ˚C est.

  • Synonyms

    • 2-(o-Tolyl)benzothiazole
    • 15903-58-9
    • 2-(2-Methylphenyl)-1,3-benzothiazole
    • 2-o-Tolylbenzothiazole
    • 2-(o-Tolyl)benzo[d]thiazole
    • MFCD00043582
    • SCHEMBL2137490
    • CHEMBL1808307
    • DTXSID70166561
    • AMWVFOHECZHTQT-UHFFFAOYSA-N
    • STL102198
    • AKOS005133999
    • NCGC00322617-01
    • 2-(2-Methylphenyl)-1,3-benzothiazole #
    • AB01317630-02
    • Z50128975

  • Applications

    For 2-(o-Tolyl)benzothiazole (CAS 15903-58-9), it is used as a synthetic building block and core scaffold in the preparation of benzothiazole derivatives for medicinal chemistry and materials science; it serves as a chromophore or precursor for fluorescent dyes and optical labels; it is employed as a building block in organic electronic materials, including small-molecule semiconductors and OLED emitters; it is studied as a platform for conjugated polymers and sensor systems based on the benzothiazole framework; and it may be explored for coatings, inks, and other colorant-related applications requiring a rigid aryl-heterocycle core.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 25.37
    methanol 13.5
    isopropanol 14.05
    water 0.0
    ethyl acetate 84.02
    n-propanol 27.32
    acetone 94.52
    n-butanol 31.57
    acetonitrile 18.07
    DMF 192.98
    toluene 122.97
    isobutanol 21.6
    1,4-dioxane 217.0
    methyl acetate 76.23
    THF 386.97
    2-butanone 128.48
    n-pentanol 32.65
    sec-butanol 24.99
    n-hexane 4.71
    ethylene glycol 2.64
    NMP 148.44
    cyclohexane 9.3
    DMSO 63.97
    n-butyl acetate 87.13
    n-octanol 23.31
    chloroform 211.71
    n-propyl acetate 68.2
    acetic acid 23.19
    dichloromethane 215.06
    cyclohexanone 198.96
    propylene glycol 6.93
    isopropyl acetate 57.1
    DMAc 189.18
    2-ethoxyethanol 53.52
    isopentanol 33.91
    n-heptane 6.17
    ethyl formate 36.37
    1,2-dichloroethane 165.19
    n-hexanol 41.6
    2-methoxyethanol 68.31
    isobutyl acetate 61.66
    tetrachloromethane 11.84
    n-pentyl acetate 59.64
    transcutol 304.77
    n-heptanol 24.23
    ethylbenzene 60.82
    MIBK 68.3
    2-propoxyethanol 77.44
    tert-butanol 19.32
    MTBE 48.85
    2-butoxyethanol 48.89
    propionic acid 20.31
    o-xylene 42.32
    formic acid 3.93
    diethyl ether 77.9
    m-xylene 49.77
    p-xylene 62.69
    chlorobenzene 101.1
    dimethyl carbonate 42.33
    n-octane 3.81
    formamide 12.01
    cyclopentanone 240.53
    2-pentanone 102.67
    anisole 123.59
    cyclopentyl methyl ether 122.1
    gamma-butyrolactone 177.65
    1-methoxy-2-propanol 54.72
    pyridine 281.8
    3-pentanone 90.94
    furfural 149.03
    n-dodecane 3.77
    diethylene glycol 36.02
    diisopropyl ether 21.86
    tert-amyl alcohol 28.89
    acetylacetone 109.62
    n-hexadecane 4.51
    acetophenone 101.7
    methyl propionate 74.71
    isopentyl acetate 89.45
    trichloroethylene 341.54
    n-nonanol 26.37
    cyclohexanol 36.23
    benzyl alcohol 68.27
    2-ethylhexanol 38.09
    isooctanol 25.65
    dipropyl ether 53.52
    1,2-dichlorobenzene 81.32
    ethyl lactate 27.41
    propylene carbonate 95.1
    n-methylformamide 34.08
    2-pentanol 22.86
    n-pentane 3.48
    1-propoxy-2-propanol 54.74
    1-methoxy-2-propyl acetate 91.56
    2-(2-methoxypropoxy) propanol 74.33
    mesitylene 22.96
    ε-caprolactone 150.81
    p-cymene 29.11
    epichlorohydrin 296.47
    1,1,1-trichloroethane 79.59
    2-aminoethanol 9.89
    morpholine-4-carbaldehyde 180.0
    sulfolane 135.44
    2,2,4-trimethylpentane 3.93
    2-methyltetrahydrofuran 193.49
    n-hexyl acetate 75.07
    isooctane 2.53
    2-(2-butoxyethoxy)ethanol 97.82
    sec-butyl acetate 58.02
    tert-butyl acetate 63.87
    decalin 9.37
    glycerin 11.03
    diglyme 190.9
    acrylic acid 19.54
    isopropyl myristate 39.64
    n-butyric acid 43.34
    acetyl acetate 47.88
    di(2-ethylhexyl) phthalate 40.2
    ethyl propionate 66.43
    nitromethane 55.47
    1,2-diethoxyethane 128.94
    benzonitrile 71.06
    trioctyl phosphate 24.69
    1-bromopropane 83.22
    gamma-valerolactone 270.37
    n-decanol 21.59
    triethyl phosphate 34.63
    4-methyl-2-pentanol 20.92
    propionitrile 29.34
    vinylene carbonate 87.19
    1,1,2-trichlorotrifluoroethane 86.22
    DMS 73.6
    cumene 34.32
    2-octanol 19.77
    2-hexanone 85.21
    octyl acetate 45.79
    limonene 39.1
    1,2-dimethoxyethane 162.62
    ethyl orthosilicate 35.01
    tributyl phosphate 31.9
    diacetone alcohol 62.5
    N,N-dimethylaniline 70.78
    acrylonitrile 39.51
    aniline 79.66
    1,3-propanediol 19.1
    bromobenzene 117.42
    dibromomethane 125.98
    1,1,2,2-tetrachloroethane 209.47
    2-methyl-cyclohexyl acetate 67.77
    tetrabutyl urea 48.14
    diisobutyl methanol 23.64
    2-phenylethanol 76.02
    styrene 80.02
    dioctyl adipate 59.94
    dimethyl sulfate 53.1
    ethyl butyrate 69.16
    methyl lactate 28.63
    butyl lactate 41.72
    diethyl carbonate 46.4
    propanediol butyl ether 38.1
    triethyl orthoformate 51.26
    p-tert-butyltoluene 27.66
    methyl 4-tert-butylbenzoate 63.54
    morpholine 211.73
    tert-butylamine 12.74
    n-dodecanol 18.81
    dimethoxymethane 140.48
    ethylene carbonate 65.84
    cyrene 77.76
    2-ethoxyethyl acetate 102.85
    2-ethylhexyl acetate 79.56
    1,2,4-trichlorobenzene 97.03
    4-methylpyridine 215.69
    dibutyl ether 57.12
    2,6-dimethyl-4-heptanol 23.64
    DEF 122.31
    dimethyl isosorbide 138.37
    tetrachloroethylene 111.22
    eugenol 75.64
    triacetin 68.69
    span 80 59.46
    1,4-butanediol 9.91
    1,1-dichloroethane 90.14
    2-methyl-1-pentanol 41.13
    methyl formate 30.23
    2-methyl-1-butanol 34.72
    n-decane 5.67
    butyronitrile 40.19
    3,7-dimethyl-1-octanol 32.5
    1-chlorooctane 27.75
    1-chlorotetradecane 14.03
    n-nonane 4.71
    undecane 4.44
    tert-butylcyclohexane 7.62
    cyclooctane 3.55
    cyclopentanol 35.46
    tetrahydropyran 200.36
    tert-amyl methyl ether 51.28
    2,5,8-trioxanonane 135.35
    1-hexene 31.57
    2-isopropoxyethanol 44.97
    2,2,2-trifluoroethanol 7.7
    methyl butyrate 82.64

    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