3-Hydroxybenzenethiol

Overview IFRA Request a quote

  • Identifiers

    CAS number
    40248-84-8

    Molecular formula
    C6H6OS

    SMILES
    C1=CC(=CC(=C1)S)O

    Safety labels

    Corrosive
    Corrosive

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Meaty 74.61%
    Sulfurous 67.84%
    Phenolic 65.49%
    Burnt 59.86%
    Roasted 54.73%
    Smoky 47.49%
    Savory 38.62%
    Medicinal 36.27%
    Coffee 35.13%
    Beefy 34.16%

     

    Flavor
    Phenolic 56.4%
    Nutty 40.28%
    Meaty 35.19%
    Musty 31.8%
    Mild 31.49%
    Medicinal 29.35%
    Coffee 27.73%
    Smoke 26.26%
    Sulfurous 26.21%
    Rubber 25.69%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.3

    pKa est.
    8.14 (weak base)

    Molecular weight
    126.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    256°C

    Flash point

    • 97.06 ˚C est.

  • Synonyms

    • 3-Hydroxybenzenethiol
    • RefChem:502528
    • 609-803-6
    • 3-Hydroxythiophenol
    • 40248-84-8
    • 3-sulfanylphenol
    • 3-Mercaptophenol
    • 3-Hydroxy thiophenol
    • 3-mercapto phenol
    • MFCD01317829
    • Phenol, 3-mercapto-
    • m-Hydroxy Thiophenol
    • Thioresorcin
    • 3-hydroxy-benzenethiol
    • 3-Mercaptophenol, 96%
    • SCHEMBL21502
    • SCHEMBL6285452
    • SCHEMBL27262886
    • SCHEMBL29457961
    • DOFIAZGYBIBEGI-UHFFFAOYSA-
    • DTXSID90371478
    • QBA24884
    • AKOS007930181
    • CS-W011156
    • PS-3198
    • AC-10003
    • DB-049554
    • H1196
    • EN300-134541
    • F358159
    • InChI=1/C6H6OS/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
    • 40248-84-8

  • Applications

    3-Hydroxybenzenethiol (CAS 40248-84-8) is a versatile building block in organic synthesis and industrial applications, typically used as an intermediate for dyes and pigments with relevance to coatings, inks, and textile finishing. It also serves as a precursor for fragrance ingredients in perfumery and may participate in pharmaceutical and agrochemical synthesis as an intermediate. The presence of both a phenolic OH and a thiol group enables thiol-ene and other crosslinking chemistries, making it useful for surface functionalization, coatings, and specialty adhesives. Its thiol functionality also allows it to act as a ligand or chelating agent in metal complexes used in catalysis or materials science. Depending on formulation and regulatory constraints, it may be evaluated for UV-curable resins and polymer modification applications.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1022.16
    methanol 1115.25
    isopropanol 585.54
    water 15.18
    ethyl acetate 213.75
    n-propanol 591.08
    acetone 591.97
    n-butanol 407.23
    acetonitrile 277.35
    DMF 563.84
    toluene 19.5
    isobutanol 309.14
    1,4-dioxane 666.06
    methyl acetate 263.18
    THF 923.62
    2-butanone 297.99
    n-pentanol 303.13
    sec-butanol 336.19
    n-hexane 12.6
    ethylene glycol 315.97
    NMP 262.81
    cyclohexane 5.96
    DMSO 767.43
    n-butyl acetate 126.91
    n-octanol 125.14
    chloroform 60.58
    n-propyl acetate 152.5
    acetic acid 489.33
    dichloromethane 52.25
    cyclohexanone 203.95
    propylene glycol 279.62
    isopropyl acetate 126.11
    DMAc 248.7
    2-ethoxyethanol 491.84
    isopentanol 247.35
    n-heptane 18.0
    ethyl formate 154.08
    1,2-dichloroethane 58.56
    n-hexanol 252.17
    2-methoxyethanol 838.95
    isobutyl acetate 104.61
    tetrachloromethane 14.54
    n-pentyl acetate 94.54
    transcutol 979.24
    n-heptanol 122.14
    ethylbenzene 13.04
    MIBK 159.98
    2-propoxyethanol 482.94
    tert-butanol 503.62
    MTBE 226.73
    2-butoxyethanol 241.68
    propionic acid 271.37
    o-xylene 16.78
    formic acid 335.12
    diethyl ether 326.8
    m-xylene 23.86
    p-xylene 17.36
    chlorobenzene 25.21
    dimethyl carbonate 93.23
    n-octane 6.65
    formamide 386.5
    cyclopentanone 294.26
    2-pentanone 252.47
    anisole 93.09
    cyclopentyl methyl ether 229.61
    gamma-butyrolactone 349.32
    1-methoxy-2-propanol 565.41
    pyridine 116.42
    3-pentanone 127.01
    furfural 232.87
    n-dodecane 7.9
    diethylene glycol 494.87
    diisopropyl ether 74.72
    tert-amyl alcohol 274.42
    acetylacetone 253.56
    n-hexadecane 8.41
    acetophenone 75.96
    methyl propionate 168.73
    isopentyl acetate 106.23
    trichloroethylene 81.13
    n-nonanol 108.06
    cyclohexanol 157.21
    benzyl alcohol 90.73
    2-ethylhexanol 102.65
    isooctanol 94.14
    dipropyl ether 137.25
    1,2-dichlorobenzene 23.8
    ethyl lactate 97.1
    propylene carbonate 153.96
    n-methylformamide 342.67
    2-pentanol 229.92
    n-pentane 15.12
    1-propoxy-2-propanol 288.07
    1-methoxy-2-propyl acetate 167.11
    2-(2-methoxypropoxy) propanol 215.07
    mesitylene 18.05
    ε-caprolactone 185.57
    p-cymene 21.52
    epichlorohydrin 331.46
    1,1,1-trichloroethane 52.54
    2-aminoethanol 440.4
    morpholine-4-carbaldehyde 418.26
    sulfolane 317.53
    2,2,4-trimethylpentane 9.47
    2-methyltetrahydrofuran 394.83
    n-hexyl acetate 145.5
    isooctane 11.62
    2-(2-butoxyethoxy)ethanol 336.13
    sec-butyl acetate 94.7
    tert-butyl acetate 153.86
    decalin 6.31
    glycerin 375.42
    diglyme 461.6
    acrylic acid 215.44
    isopropyl myristate 66.9
    n-butyric acid 248.41
    acetyl acetate 122.07
    di(2-ethylhexyl) phthalate 60.8
    ethyl propionate 109.72
    nitromethane 520.17
    1,2-diethoxyethane 248.05
    benzonitrile 65.2
    trioctyl phosphate 54.04
    1-bromopropane 45.05
    gamma-valerolactone 413.84
    n-decanol 84.47
    triethyl phosphate 49.91
    4-methyl-2-pentanol 129.94
    propionitrile 157.96
    vinylene carbonate 121.87
    1,1,2-trichlorotrifluoroethane 205.28
    DMS 95.03
    cumene 15.49
    2-octanol 81.72
    2-hexanone 184.05
    octyl acetate 87.64
    limonene 36.08
    1,2-dimethoxyethane 517.52
    ethyl orthosilicate 52.11
    tributyl phosphate 61.32
    diacetone alcohol 259.06
    N,N-dimethylaniline 61.58
    acrylonitrile 145.99
    aniline 71.31
    1,3-propanediol 503.47
    bromobenzene 14.96
    dibromomethane 35.51
    1,1,2,2-tetrachloroethane 72.19
    2-methyl-cyclohexyl acetate 77.25
    tetrabutyl urea 76.33
    diisobutyl methanol 68.31
    2-phenylethanol 109.75
    styrene 15.69
    dioctyl adipate 89.05
    dimethyl sulfate 121.77
    ethyl butyrate 90.45
    methyl lactate 147.1
    butyl lactate 96.58
    diethyl carbonate 59.92
    propanediol butyl ether 239.42
    triethyl orthoformate 72.87
    p-tert-butyltoluene 25.0
    methyl 4-tert-butylbenzoate 108.78
    morpholine 637.37
    tert-butylamine 231.19
    n-dodecanol 66.32
    dimethoxymethane 474.05
    ethylene carbonate 112.72
    cyrene 160.22
    2-ethoxyethyl acetate 150.73
    2-ethylhexyl acetate 76.38
    1,2,4-trichlorobenzene 35.53
    4-methylpyridine 96.89
    dibutyl ether 101.87
    2,6-dimethyl-4-heptanol 68.31
    DEF 180.17
    dimethyl isosorbide 254.88
    tetrachloroethylene 47.21
    eugenol 129.18
    triacetin 133.8
    span 80 182.43
    1,4-butanediol 221.77
    1,1-dichloroethane 62.46
    2-methyl-1-pentanol 175.01
    methyl formate 265.05
    2-methyl-1-butanol 216.87
    n-decane 11.96
    butyronitrile 163.76
    3,7-dimethyl-1-octanol 104.32
    1-chlorooctane 44.81
    1-chlorotetradecane 21.66
    n-nonane 10.83
    undecane 9.44
    tert-butylcyclohexane 9.37
    cyclooctane 3.42
    cyclopentanol 234.87
    tetrahydropyran 385.16
    tert-amyl methyl ether 139.81
    2,5,8-trioxanonane 352.47
    1-hexene 51.11
    2-isopropoxyethanol 301.0
    2,2,2-trifluoroethanol 153.72
    methyl butyrate 132.88

    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