3-[(E)-(3-Chloro-4-hydroxyphenyl)diazenyl]-2,1-benzothiazole-5-sulfonamide

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  • Identifiers

    CAS number
    1166834-57-6

    Molecular formula
    C13H9ClN4O3S2

    SMILES
    C1=CC(=C(C=C1N=NC2=C3C=C(C=CC3=NS2)S(=O)(=O)N)Cl)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 76.43%
    Cooked 28.96%
    Savory 27.63%
    Roasted 26.52%
    Meaty 26.29%
    Burnt 21.57%
    Bitter 18.67%
    Sulfurous 17.14%
    Pungent 15.41%
    Beefy 14.09%

     

    Flavor
    Bitter 92.72%
    Odorless 34.6%
    Bland 21.43%
    Nitrile 19.95%
    Bread crust 18.87%
    Taco 18.76%
    Very strong 18.76%
    Roasted peanuts 18.34%
    Indole 18.29%
    Scallion 18.28%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    7.32 (neutral)

    Molecular weight
    368.8 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    740°C

    Flash point

    • 298.27 ˚C est.

  • Synonyms

    • SCHEMBL12795331
    • SCHEMBL17514071
    • NYEMNYHXEDGHIO-UHFFFAOYSA-N
    • NYEMNYHXEDGHIO-WUKNDPDISA-N
    • DTXSID901135637
    • 3-[(1E)-2-(3-Chloro-4-hydroxyphenyl)diazenyl]-2,1-benzisothiazole-5-sulfonamide
    • 3-[(E)-(3-Chloro-4-hydroxyphenyl)diazenyl]-2,1-benzothiazole-5-sulfonamide
    • 1166834-57-6
    • 1166834-57-6

  • Applications

    3-[(E)-(3-Chloro-4-hydroxyphenyl)diazenyl]-2,1-benzothiazole-5-sulfonamide (CAS 1166834-57-6) is a common azo-dye intermediate used for the synthesis of water-soluble dyes for textiles. In industry, it acts as a color precursor for coatings and printing inks, providing durable hues with good solubility contributed by the sulfonamide group. It is also used as a colorant precursor for polymers and plastics, enabling effective coloration of resin systems. Additionally, the compound is frequently evaluated in research and development as a building block for new azo-dye families and related colorants.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3.08
    methanol 4.15
    isopropanol 2.42
    water 0.01
    ethyl acetate 3.76
    n-propanol 3.86
    acetone 11.24
    n-butanol 2.32
    acetonitrile 3.64
    DMF 93.94
    toluene 0.1
    isobutanol 1.68
    1,4-dioxane 17.25
    methyl acetate 8.81
    THF 41.98
    2-butanone 23.81
    n-pentanol 2.04
    sec-butanol 4.95
    n-hexane 0.01
    ethylene glycol 4.41
    NMP 27.52
    cyclohexane 0.02
    DMSO 19.79
    n-butyl acetate 3.53
    n-octanol 1.99
    chloroform 0.38
    n-propyl acetate 5.31
    acetic acid 6.38
    dichloromethane 0.39
    cyclohexanone 14.83
    propylene glycol 9.92
    isopropyl acetate 2.53
    DMAc 109.62
    2-ethoxyethanol 28.07
    isopentanol 1.43
    n-heptane 0.04
    ethyl formate 4.7
    1,2-dichloroethane 0.39
    n-hexanol 1.3
    2-methoxyethanol 55.98
    isobutyl acetate 1.72
    tetrachloromethane 0.03
    n-pentyl acetate 4.91
    transcutol 55.8
    n-heptanol 1.89
    ethylbenzene 0.1
    MIBK 2.22
    2-propoxyethanol 23.22
    tert-butanol 1.52
    MTBE 1.49
    2-butoxyethanol 15.7
    propionic acid 5.81
    o-xylene 0.09
    formic acid 6.32
    diethyl ether 1.35
    m-xylene 0.06
    p-xylene 0.22
    chlorobenzene 0.17
    dimethyl carbonate 5.29
    n-octane 0.03
    formamide 22.99
    cyclopentanone 31.12
    2-pentanone 6.67
    anisole 2.69
    cyclopentyl methyl ether 2.37
    gamma-butyrolactone 25.33
    1-methoxy-2-propanol 36.52
    pyridine 9.19
    3-pentanone 5.37
    furfural 19.14
    n-dodecane 0.04
    diethylene glycol 20.34
    diisopropyl ether 0.21
    tert-amyl alcohol 3.0
    acetylacetone 11.02
    n-hexadecane 0.05
    acetophenone 4.45
    methyl propionate 7.37
    isopentyl acetate 2.54
    trichloroethylene 1.23
    n-nonanol 2.27
    cyclohexanol 1.89
    benzyl alcohol 3.05
    2-ethylhexanol 0.78
    isooctanol 1.27
    dipropyl ether 1.76
    1,2-dichlorobenzene 0.17
    ethyl lactate 8.07
    propylene carbonate 6.21
    n-methylformamide 25.91
    2-pentanol 1.49
    n-pentane 0.01
    1-propoxy-2-propanol 15.9
    1-methoxy-2-propyl acetate 8.69
    2-(2-methoxypropoxy) propanol 16.53
    mesitylene 0.04
    ε-caprolactone 13.54
    p-cymene 0.15
    epichlorohydrin 13.45
    1,1,1-trichloroethane 0.13
    2-aminoethanol 8.37
    morpholine-4-carbaldehyde 58.38
    sulfolane 21.69
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 7.18
    n-hexyl acetate 5.12
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 22.84
    sec-butyl acetate 2.64
    tert-butyl acetate 2.4
    decalin 0.01
    glycerin 22.77
    diglyme 43.03
    acrylic acid 6.52
    isopropyl myristate 1.91
    n-butyric acid 5.04
    acetyl acetate 1.87
    di(2-ethylhexyl) phthalate 2.32
    ethyl propionate 3.98
    nitromethane 26.36
    1,2-diethoxyethane 9.6
    benzonitrile 2.36
    trioctyl phosphate 1.63
    1-bromopropane 0.18
    gamma-valerolactone 75.34
    n-decanol 1.64
    triethyl phosphate 1.62
    4-methyl-2-pentanol 0.57
    propionitrile 3.43
    vinylene carbonate 5.44
    1,1,2-trichlorotrifluoroethane 19.12
    DMS 4.51
    cumene 0.08
    2-octanol 1.64
    2-hexanone 8.03
    octyl acetate 3.16
    limonene 0.24
    1,2-dimethoxyethane 51.66
    ethyl orthosilicate 1.39
    tributyl phosphate 1.95
    diacetone alcohol 9.17
    N,N-dimethylaniline 1.59
    acrylonitrile 7.14
    aniline 1.11
    1,3-propanediol 11.16
    bromobenzene 0.09
    dibromomethane 0.15
    1,1,2,2-tetrachloroethane 1.19
    2-methyl-cyclohexyl acetate 2.43
    tetrabutyl urea 5.71
    diisobutyl methanol 0.42
    2-phenylethanol 2.74
    styrene 0.16
    dioctyl adipate 4.2
    dimethyl sulfate 7.24
    ethyl butyrate 3.5
    methyl lactate 16.23
    butyl lactate 9.5
    diethyl carbonate 2.1
    propanediol butyl ether 18.12
    triethyl orthoformate 3.81
    p-tert-butyltoluene 0.14
    methyl 4-tert-butylbenzoate 5.69
    morpholine 31.84
    tert-butylamine 0.35
    n-dodecanol 1.13
    dimethoxymethane 33.31
    ethylene carbonate 4.11
    cyrene 15.98
    2-ethoxyethyl acetate 11.1
    2-ethylhexyl acetate 1.75
    1,2,4-trichlorobenzene 0.44
    4-methylpyridine 3.58
    dibutyl ether 2.36
    2,6-dimethyl-4-heptanol 0.42
    DEF 15.15
    dimethyl isosorbide 20.27
    tetrachloroethylene 0.51
    eugenol 9.9
    triacetin 8.89
    span 80 10.37
    1,4-butanediol 4.34
    1,1-dichloroethane 0.23
    2-methyl-1-pentanol 1.35
    methyl formate 14.77
    2-methyl-1-butanol 1.96
    n-decane 0.07
    butyronitrile 2.66
    3,7-dimethyl-1-octanol 1.17
    1-chlorooctane 0.3
    1-chlorotetradecane 0.16
    n-nonane 0.05
    undecane 0.06
    tert-butylcyclohexane 0.01
    cyclooctane 0.01
    cyclopentanol 4.08
    tetrahydropyran 5.84
    tert-amyl methyl ether 1.74
    2,5,8-trioxanonane 29.38
    1-hexene 0.11
    2-isopropoxyethanol 11.88
    2,2,2-trifluoroethanol 2.65
    methyl butyrate 7.55

    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