2-Ethyl-1,3-benzothiazole

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  • Identifiers

    CAS number
    252280-83-4

    Molecular formula
    C9H9NS

    SMILES
    CCC1=NC2=CC=CC=C2S1

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Roasted 59.31%
    Sulfurous 58.91%
    Nutty 58.37%
    Green 55.83%
    Meaty 54.98%
    Burnt 49.99%
    Vegetable 48.53%
    Coffee 45.39%
    Earthy 43.83%
    Fruity 41.37%

     

    Flavor
    Nutty 67.01%
    Green 61.9%
    Roasted 48.09%
    Vegetable 47.42%
    Earthy 40.55%
    Coffee 39.71%
    Musty 32.85%
    Cocoa 32.78%
    Hazelnut 32.3%
    Meaty 31.6%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.4

    pKa est.
    5.59 (weak acid)

    Molecular weight
    163.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    245°C

    Melting point expt.

    • -2.5 °C

    Flash point

    • 98.98 ˚C est.

  • Synonyms

    • 2-ethyl-1,3-benzothiazole
    • DTXSID10948080
    • 252280-83-4
    • RefChem:1063007
    • DTXCID701376324
    • 141-824-1
    • 2-Ethylbenzo[d]thiazole
    • 936-77-6
    • 2-ethylbenzothiazole
    • MFCD05982141
    • benzothiazole, 2-ethyl-
    • ethylbenzothiazoline
    • 2-ethylbenzothiazoline
    • SCHEMBL288476
    • SCHEMBL288477
    • SCHEMBL322456
    • SCHEMBL5796120
    • SCHEMBL6967203
    • SCHEMBL6973163
    • SCHEMBL28668384
    • SCHEMBL30626888
    • AAA93677
    • AKOS016012561
    • AS-8476
    • 2-ethyl-1,3-benzothiazole hydrobromide
    • DB-338426
    • CS-0325735
    • EN300-95429
    • G29363
    • F322350
    • InChI=1/C9H9NS/c1-2-9-10-7-5-3-4-6-8(7)11-9/h3-6H,2H2,1H
    • 936-77-6

  • Applications

    2-Ethyl-1,3-benzothiazole (CAS 252280-83-4) is primarily used as an organic intermediate in the synthesis of benzothiazole-derived compounds. In industrial manufacturing, it serves as a building block for specialty dyes and pigments and as a precursor for further transformations in polymer and coating formulations. It is also evaluated as a heterocyclic scaffold in pharmaceutical research and may be used as an intermediate in agrochemical development. These applications reflect its role as a versatile starting material across multiple chemical sectors, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 71.8
    methanol 59.55
    isopropanol 63.53
    water 0.16
    ethyl acetate 237.65
    n-propanol 70.54
    acetone 420.97
    n-butanol 76.69
    acetonitrile 114.01
    DMF 673.41
    toluene 247.8
    isobutanol 64.26
    1,4-dioxane 330.04
    methyl acetate 283.77
    THF 492.03
    2-butanone 324.64
    n-pentanol 79.3
    sec-butanol 74.79
    n-hexane 36.58
    ethylene glycol 22.83
    NMP 499.58
    cyclohexane 59.15
    DMSO 437.76
    n-butyl acetate 319.02
    n-octanol 132.55
    chloroform 529.91
    n-propyl acetate 236.94
    acetic acid 76.97
    dichloromethane 625.74
    cyclohexanone 454.61
    propylene glycol 29.07
    isopropyl acetate 156.92
    DMAc 503.04
    2-ethoxyethanol 130.53
    isopentanol 74.63
    n-heptane 54.83
    ethyl formate 179.88
    1,2-dichloroethane 412.1
    n-hexanol 127.24
    2-methoxyethanol 155.83
    isobutyl acetate 172.07
    tetrachloromethane 118.49
    n-pentyl acetate 225.07
    transcutol 370.3
    n-heptanol 97.59
    ethylbenzene 183.22
    MIBK 172.71
    2-propoxyethanol 198.13
    tert-butanol 82.36
    MTBE 140.6
    2-butoxyethanol 139.25
    propionic acid 86.87
    o-xylene 169.29
    formic acid 12.92
    diethyl ether 169.19
    m-xylene 181.7
    p-xylene 230.98
    chlorobenzene 293.27
    dimethyl carbonate 182.42
    n-octane 41.75
    formamide 36.56
    cyclopentanone 549.69
    2-pentanone 264.49
    anisole 276.92
    cyclopentyl methyl ether 242.19
    gamma-butyrolactone 476.05
    1-methoxy-2-propanol 139.45
    pyridine 363.45
    3-pentanone 260.54
    furfural 410.34
    n-dodecane 41.75
    diethylene glycol 124.85
    diisopropyl ether 72.19
    tert-amyl alcohol 92.07
    acetylacetone 353.24
    n-hexadecane 47.23
    acetophenone 289.94
    methyl propionate 243.89
    isopentyl acetate 255.39
    trichloroethylene 699.88
    n-nonanol 123.95
    cyclohexanol 106.44
    benzyl alcohol 166.13
    2-ethylhexanol 125.22
    isooctanol 90.19
    dipropyl ether 189.72
    1,2-dichlorobenzene 288.25
    ethyl lactate 108.97
    propylene carbonate 306.74
    n-methylformamide 151.8
    2-pentanol 65.02
    n-pentane 31.03
    1-propoxy-2-propanol 168.23
    1-methoxy-2-propyl acetate 250.85
    2-(2-methoxypropoxy) propanol 191.28
    mesitylene 126.51
    ε-caprolactone 331.16
    p-cymene 136.23
    epichlorohydrin 450.5
    1,1,1-trichloroethane 342.9
    2-aminoethanol 35.49
    morpholine-4-carbaldehyde 447.39
    sulfolane 544.5
    2,2,4-trimethylpentane 21.85
    2-methyltetrahydrofuran 298.12
    n-hexyl acetate 287.81
    isooctane 18.03
    2-(2-butoxyethoxy)ethanol 217.75
    sec-butyl acetate 158.87
    tert-butyl acetate 168.29
    decalin 50.14
    glycerin 41.82
    diglyme 407.74
    acrylic acid 82.02
    isopropyl myristate 157.66
    n-butyric acid 121.62
    acetyl acetate 173.34
    di(2-ethylhexyl) phthalate 131.76
    ethyl propionate 209.64
    nitromethane 214.41
    1,2-diethoxyethane 295.92
    benzonitrile 252.57
    trioctyl phosphate 105.63
    1-bromopropane 234.3
    gamma-valerolactone 509.79
    n-decanol 106.81
    triethyl phosphate 118.44
    4-methyl-2-pentanol 51.71
    propionitrile 125.14
    vinylene carbonate 320.72
    1,1,2-trichlorotrifluoroethane 203.08
    DMS 292.39
    cumene 123.86
    2-octanol 99.34
    2-hexanone 249.17
    octyl acetate 183.93
    limonene 170.07
    1,2-dimethoxyethane 386.64
    ethyl orthosilicate 109.46
    tributyl phosphate 136.93
    diacetone alcohol 155.25
    N,N-dimethylaniline 211.72
    acrylonitrile 170.01
    aniline 162.46
    1,3-propanediol 56.83
    bromobenzene 376.2
    dibromomethane 423.55
    1,1,2,2-tetrachloroethane 458.15
    2-methyl-cyclohexyl acetate 198.63
    tetrabutyl urea 199.82
    diisobutyl methanol 86.02
    2-phenylethanol 188.97
    styrene 226.31
    dioctyl adipate 198.67
    dimethyl sulfate 254.26
    ethyl butyrate 240.21
    methyl lactate 109.04
    butyl lactate 149.2
    diethyl carbonate 168.18
    propanediol butyl ether 129.72
    triethyl orthoformate 153.42
    p-tert-butyltoluene 121.87
    methyl 4-tert-butylbenzoate 207.92
    morpholine 256.83
    tert-butylamine 61.98
    n-dodecanol 94.3
    dimethoxymethane 357.85
    ethylene carbonate 244.84
    cyrene 198.56
    2-ethoxyethyl acetate 271.2
    2-ethylhexyl acetate 228.65
    1,2,4-trichlorobenzene 299.24
    4-methylpyridine 378.22
    dibutyl ether 224.41
    2,6-dimethyl-4-heptanol 86.02
    DEF 318.05
    dimethyl isosorbide 354.32
    tetrachloroethylene 325.55
    eugenol 231.08
    triacetin 263.98
    span 80 167.6
    1,4-butanediol 42.98
    1,1-dichloroethane 315.41
    2-methyl-1-pentanol 89.33
    methyl formate 173.15
    2-methyl-1-butanol 76.27
    n-decane 57.75
    butyronitrile 144.26
    3,7-dimethyl-1-octanol 126.18
    1-chlorooctane 153.57
    1-chlorotetradecane 83.47
    n-nonane 56.58
    undecane 48.26
    tert-butylcyclohexane 43.84
    cyclooctane 33.66
    cyclopentanol 123.11
    tetrahydropyran 266.52
    tert-amyl methyl ether 135.11
    2,5,8-trioxanonane 314.7
    1-hexene 102.53
    2-isopropoxyethanol 120.81
    2,2,2-trifluoroethanol 44.54
    methyl butyrate 284.99

    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