4-Phenylisothiazole

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  • Identifiers

    CAS number
    936-46-9

    Molecular formula
    C9H7NS

    SMILES
    C1=CC=C(C=C1)C2=CSN=C2

    Safety labels

  • Odor profile

    Fragrance
    Burnt 52.0%
    Sulfurous 49.77%
    Nutty 48.46%
    Vegetable 47.93%
    Earthy 47.42%
    Meaty 44.92%
    Pungent 38.63%
    Mushroom 38.18%
    Green 37.4%
    Musty 37.36%

     

    Flavor
    Green 47.65%
    Nutty 40.15%
    Herbal 39.48%
    Earthy 38.8%
    Sweet 37.72%
    Tobacco 35.2%
    Musty 33.67%
    Balsam 32.41%
    Rubber 31.98%
    Vegetable 31.67%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    5.18 (weak acid)

    Molecular weight
    161.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    294°C

    Flash point

    • 121.15 ˚C est.

  • Synonyms

    • 4-Phenylisothiazole
    • Isothiazole, 4-phenyl-
    • DTXSID40239478
    • NSC 111912
    • RefChem:100374
    • DTXCID60161969
    • RAUUYMXHIUAZCW-UHFFFAOYSA-N
    • 4-phenyl-1,2-thiazole
    • 936-46-9
    • NSC-111912
    • 4-phenyl-isothiazole
    • NSC111912
    • S4VZF8W58M
    • SCHEMBL4171058
    • SCHEMBL7053543
    • SCHEMBL9454543
    • CHEMBL4850569
    • AKOS006370998
    • DS-015382
    • EN300-7690888
    • 936-46-9

  • Applications

    4-Phenylisothiazole (CAS 936-46-9) is primarily used as an intermediate in organic synthesis, serving as a building block for the preparation of heteroaromatic compounds. It is commonly evaluated in pharmaceutical and agrochemical research as a scaffold for new drug-like or pesticidal candidates. It may be used as a precursor in the development of dyes and pigments, and as a component in material science applications such as polymers and coatings. In academic and industrial settings it is also explored as a ligand or building block in catalysis and other specialty chemical applications, subject to formulation constraints and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 86.67
    methanol 62.26
    isopropanol 49.63
    water 0.15
    ethyl acetate 250.54
    n-propanol 71.82
    acetone 427.81
    n-butanol 63.91
    acetonitrile 155.06
    DMF 508.07
    toluene 224.05
    isobutanol 51.81
    1,4-dioxane 501.8
    methyl acetate 227.2
    THF 612.26
    2-butanone 293.03
    n-pentanol 63.87
    sec-butanol 49.74
    n-hexane 7.42
    ethylene glycol 34.86
    NMP 352.44
    cyclohexane 20.65
    DMSO 527.67
    n-butyl acetate 131.81
    n-octanol 42.15
    chloroform 512.96
    n-propyl acetate 129.51
    acetic acid 107.38
    dichloromethane 633.02
    cyclohexanone 392.71
    propylene glycol 40.4
    isopropyl acetate 115.99
    DMAc 320.84
    2-ethoxyethanol 119.81
    isopentanol 59.31
    n-heptane 17.34
    ethyl formate 118.33
    1,2-dichloroethane 505.18
    n-hexanol 73.63
    2-methoxyethanol 188.68
    isobutyl acetate 95.78
    tetrachloromethane 60.38
    n-pentyl acetate 76.14
    transcutol 618.86
    n-heptanol 42.53
    ethylbenzene 77.44
    MIBK 120.65
    2-propoxyethanol 137.75
    tert-butanol 66.97
    MTBE 98.92
    2-butoxyethanol 84.96
    propionic acid 85.18
    o-xylene 87.95
    formic acid 26.21
    diethyl ether 181.4
    m-xylene 101.5
    p-xylene 83.61
    chlorobenzene 229.79
    dimethyl carbonate 130.43
    n-octane 7.3
    formamide 72.05
    cyclopentanone 534.72
    2-pentanone 227.23
    anisole 183.29
    cyclopentyl methyl ether 228.8
    gamma-butyrolactone 454.71
    1-methoxy-2-propanol 133.84
    pyridine 562.46
    3-pentanone 187.67
    furfural 395.23
    n-dodecane 7.22
    diethylene glycol 120.01
    diisopropyl ether 46.5
    tert-amyl alcohol 58.09
    acetylacetone 283.03
    n-hexadecane 8.42
    acetophenone 159.37
    methyl propionate 214.37
    isopentyl acetate 112.54
    trichloroethylene 850.47
    n-nonanol 41.15
    cyclohexanol 85.09
    benzyl alcohol 117.4
    2-ethylhexanol 57.56
    isooctanol 42.02
    dipropyl ether 101.82
    1,2-dichlorobenzene 177.38
    ethyl lactate 59.87
    propylene carbonate 210.22
    n-methylformamide 151.52
    2-pentanol 47.22
    n-pentane 8.19
    1-propoxy-2-propanol 102.46
    1-methoxy-2-propyl acetate 152.11
    2-(2-methoxypropoxy) propanol 108.14
    mesitylene 55.4
    ε-caprolactone 251.48
    p-cymene 48.52
    epichlorohydrin 617.52
    1,1,1-trichloroethane 282.23
    2-aminoethanol 51.06
    morpholine-4-carbaldehyde 375.05
    sulfolane 437.11
    2,2,4-trimethylpentane 8.84
    2-methyltetrahydrofuran 312.13
    n-hexyl acetate 97.28
    isooctane 7.96
    2-(2-butoxyethoxy)ethanol 151.09
    sec-butyl acetate 90.25
    tert-butyl acetate 116.2
    decalin 17.81
    glycerin 69.93
    diglyme 330.77
    acrylic acid 93.13
    isopropyl myristate 50.71
    n-butyric acid 110.54
    acetyl acetate 135.61
    di(2-ethylhexyl) phthalate 50.28
    ethyl propionate 115.66
    nitromethane 287.62
    1,2-diethoxyethane 183.84
    benzonitrile 155.2
    trioctyl phosphate 34.68
    1-bromopropane 188.86
    gamma-valerolactone 493.87
    n-decanol 33.97
    triethyl phosphate 55.31
    4-methyl-2-pentanol 38.31
    propionitrile 119.6
    vinylene carbonate 209.66
    1,1,2-trichlorotrifluoroethane 280.9
    DMS 125.39
    cumene 49.11
    2-octanol 32.18
    2-hexanone 138.75
    octyl acetate 57.42
    limonene 65.54
    1,2-dimethoxyethane 270.26
    ethyl orthosilicate 53.15
    tributyl phosphate 40.61
    diacetone alcohol 124.66
    N,N-dimethylaniline 108.26
    acrylonitrile 178.51
    aniline 174.02
    1,3-propanediol 65.88
    bromobenzene 264.51
    dibromomethane 361.19
    1,1,2,2-tetrachloroethane 509.5
    2-methyl-cyclohexyl acetate 86.75
    tetrabutyl urea 60.76
    diisobutyl methanol 41.69
    2-phenylethanol 103.72
    styrene 118.3
    dioctyl adipate 74.57
    dimethyl sulfate 188.21
    ethyl butyrate 105.16
    methyl lactate 83.04
    butyl lactate 61.99
    diethyl carbonate 74.17
    propanediol butyl ether 78.0
    triethyl orthoformate 73.96
    p-tert-butyltoluene 47.89
    methyl 4-tert-butylbenzoate 105.27
    morpholine 421.93
    tert-butylamine 43.76
    n-dodecanol 28.96
    dimethoxymethane 326.0
    ethylene carbonate 157.4
    cyrene 125.0
    2-ethoxyethyl acetate 136.81
    2-ethylhexyl acetate 95.53
    1,2,4-trichlorobenzene 210.48
    4-methylpyridine 360.9
    dibutyl ether 72.85
    2,6-dimethyl-4-heptanol 41.69
    DEF 217.0
    dimethyl isosorbide 187.27
    tetrachloroethylene 315.89
    eugenol 106.2
    triacetin 116.71
    span 80 88.25
    1,4-butanediol 36.75
    1,1-dichloroethane 311.38
    2-methyl-1-pentanol 62.44
    methyl formate 157.14
    2-methyl-1-butanol 56.9
    n-decane 10.07
    butyronitrile 106.61
    3,7-dimethyl-1-octanol 50.52
    1-chlorooctane 44.39
    1-chlorotetradecane 22.48
    n-nonane 9.31
    undecane 8.37
    tert-butylcyclohexane 15.21
    cyclooctane 8.58
    cyclopentanol 97.09
    tetrahydropyran 394.24
    tert-amyl methyl ether 81.16
    2,5,8-trioxanonane 213.7
    1-hexene 42.01
    2-isopropoxyethanol 89.54
    2,2,2-trifluoroethanol 45.81
    methyl butyrate 140.48

    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