4-Hydroxy-1,3-(2H)-benzoxathiol-2-one

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  • Identifiers

    CAS number
    95-18-1

    Molecular formula
    C7H4O3S

    SMILES
    C1=CC(=C2C(=C1)OC(=O)S2)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 45.02%
    Burnt 41.12%
    Meaty 34.24%
    Roasted 30.95%
    Sulfurous 30.49%
    Caramellic 29.09%
    Phenolic 28.52%
    Nutty 26.66%
    Savory 26.34%
    Cooked 22.99%

     

    Flavor
    Bitter 65.55%
    Nutty 27.89%
    Almond 23.36%
    Tonka 22.4%
    Creamy 22.18%
    Sweet 21.98%
    Bread 21.61%
    Mild 21.3%
    Bread crust 21.25%
    Fragrant 21.11%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    8.05 (weak base)

    Molecular weight
    168.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    301°C

    Flash point

    • 139.32 ˚C est.

  • Synonyms

    • 4-hydroxy-1,3-benzoxathiol-2-one
    • 4-Hydroxy-1,3-(2H)-benzoxathiol-2-one
    • 95-18-1
    • NSC-71282
    • UNII-37I4BS493F
    • 1,3-Benzoxathiol-2-one, 4-hydroxy-
    • 37I4BS493F
    • 4-Hydroxy-1,3-benzoxathiol-2-one [INCI]
    • DTXSID00241714
    • RefChem:99122
    • DTXCID30164205
    • 4-Hydroxy-2-oxobenzoxathiol
    • NSC71282
    • 4-hydroxy-2H-1,3-benzoxathiol-2-one
    • NCIOpen2_000332
    • WLN: T56 BOVSJ FQ
    • SCHEMBL1962743
    • Resorcinol, cyclic thiocarbonate
    • NPSJCZBBMWLOLH-UHFFFAOYSA-N
    • Resorcinol, cyclic 0,S-carbonate
    • NS00013748
    • Thiolcarbonic acid 4-hydroxy-o-phenylene ester
    • Q27256683
    • Carbonic acid, cyclic 0,S-ester with 2-mercaptoresorcinol
    • Carbonic acid, cyclic 0(1),s(2)-3-hydroxy-0-phenylene ester
    • 95-18-1

  • Applications

    4-Hydroxy-1,3-(2H)-benzoxathiol-2-one is primarily used as an organic synthesis intermediate, providing a sulfur- and oxygen-containing heterocyclic scaffold for subsequent derivatization. It is commonly evaluated as a building block in pharmaceutical and agrochemical synthetic routes to access more complex heterocycles. In industrial manufacturing, it can serve as a precursor for specialty polymers and coating-related monomers, enabling functional resin systems. The compound also finds use in research and development as a scaffold for ligands and chelating motifs in coordination chemistry and materials science. Its phenolic hydroxyl group may enable formulation or modification of performance characteristics in specialty formulations, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 198.44
    methanol 349.03
    isopropanol 168.88
    water 1.09
    ethyl acetate 224.28
    n-propanol 160.63
    acetone 577.45
    n-butanol 156.74
    acetonitrile 164.03
    DMF 2253.94
    toluene 10.99
    isobutanol 91.72
    1,4-dioxane 376.33
    methyl acetate 261.74
    THF 1439.3
    2-butanone 337.17
    n-pentanol 111.46
    sec-butanol 135.6
    n-hexane 0.74
    ethylene glycol 172.03
    NMP 467.41
    cyclohexane 0.66
    DMSO 1810.62
    n-butyl acetate 96.04
    n-octanol 97.8
    chloroform 18.05
    n-propyl acetate 141.23
    acetic acid 72.72
    dichloromethane 27.92
    cyclohexanone 171.36
    propylene glycol 117.26
    isopropyl acetate 144.37
    DMAc 854.58
    2-ethoxyethanol 505.42
    isopentanol 131.49
    n-heptane 2.22
    ethyl formate 151.54
    1,2-dichloroethane 58.23
    n-hexanol 94.15
    2-methoxyethanol 1175.94
    isobutyl acetate 54.42
    tetrachloromethane 3.3
    n-pentyl acetate 101.51
    transcutol 980.61
    n-heptanol 65.98
    ethylbenzene 12.98
    MIBK 160.81
    2-propoxyethanol 448.28
    tert-butanol 227.91
    MTBE 115.99
    2-butoxyethanol 221.87
    propionic acid 72.04
    o-xylene 12.28
    formic acid 86.11
    diethyl ether 127.49
    m-xylene 13.8
    p-xylene 14.0
    chlorobenzene 16.64
    dimethyl carbonate 219.53
    n-octane 1.91
    formamide 305.07
    cyclopentanone 489.72
    2-pentanone 328.56
    anisole 112.31
    cyclopentyl methyl ether 198.9
    gamma-butyrolactone 448.17
    1-methoxy-2-propanol 843.94
    pyridine 105.12
    3-pentanone 167.12
    furfural 255.21
    n-dodecane 3.97
    diethylene glycol 521.57
    diisopropyl ether 32.38
    tert-amyl alcohol 151.66
    acetylacetone 386.54
    n-hexadecane 4.58
    acetophenone 94.09
    methyl propionate 269.63
    isopentyl acetate 74.2
    trichloroethylene 69.61
    n-nonanol 93.36
    cyclohexanol 69.22
    benzyl alcohol 85.01
    2-ethylhexanol 49.67
    isooctanol 48.59
    dipropyl ether 69.04
    1,2-dichlorobenzene 20.0
    ethyl lactate 119.8
    propylene carbonate 134.13
    n-methylformamide 641.23
    2-pentanol 111.13
    n-pentane 0.94
    1-propoxy-2-propanol 259.63
    1-methoxy-2-propyl acetate 184.18
    2-(2-methoxypropoxy) propanol 230.29
    mesitylene 10.76
    ε-caprolactone 149.61
    p-cymene 16.14
    epichlorohydrin 537.99
    1,1,1-trichloroethane 26.95
    2-aminoethanol 208.7
    morpholine-4-carbaldehyde 610.59
    sulfolane 511.5
    2,2,4-trimethylpentane 1.33
    2-methyltetrahydrofuran 300.04
    n-hexyl acetate 143.4
    isooctane 1.52
    2-(2-butoxyethoxy)ethanol 370.23
    sec-butyl acetate 82.97
    tert-butyl acetate 164.43
    decalin 1.71
    glycerin 247.83
    diglyme 570.3
    acrylic acid 67.49
    isopropyl myristate 73.43
    n-butyric acid 107.03
    acetyl acetate 92.4
    di(2-ethylhexyl) phthalate 47.38
    ethyl propionate 157.47
    nitromethane 472.59
    1,2-diethoxyethane 233.6
    benzonitrile 62.1
    trioctyl phosphate 49.09
    1-bromopropane 21.75
    gamma-valerolactone 469.2
    n-decanol 75.48
    triethyl phosphate 46.97
    4-methyl-2-pentanol 65.62
    propionitrile 125.71
    vinylene carbonate 96.97
    1,1,2-trichlorotrifluoroethane 192.01
    DMS 118.58
    cumene 12.17
    2-octanol 62.49
    2-hexanone 160.02
    octyl acetate 97.98
    limonene 20.03
    1,2-dimethoxyethane 715.95
    ethyl orthosilicate 40.66
    tributyl phosphate 52.68
    diacetone alcohol 300.03
    N,N-dimethylaniline 74.65
    acrylonitrile 188.71
    aniline 41.09
    1,3-propanediol 337.35
    bromobenzene 11.8
    dibromomethane 13.98
    1,1,2,2-tetrachloroethane 63.15
    2-methyl-cyclohexyl acetate 52.0
    tetrabutyl urea 92.97
    diisobutyl methanol 36.24
    2-phenylethanol 90.54
    styrene 15.35
    dioctyl adipate 79.67
    dimethyl sulfate 315.87
    ethyl butyrate 87.05
    methyl lactate 242.24
    butyl lactate 97.61
    diethyl carbonate 54.88
    propanediol butyl ether 240.5
    triethyl orthoformate 59.82
    p-tert-butyltoluene 17.38
    methyl 4-tert-butylbenzoate 107.54
    morpholine 455.81
    tert-butylamine 72.34
    n-dodecanol 57.71
    dimethoxymethane 1231.45
    ethylene carbonate 93.45
    cyrene 157.97
    2-ethoxyethyl acetate 171.06
    2-ethylhexyl acetate 52.53
    1,2,4-trichlorobenzene 26.52
    4-methylpyridine 98.8
    dibutyl ether 85.57
    2,6-dimethyl-4-heptanol 36.24
    DEF 340.6
    dimethyl isosorbide 326.81
    tetrachloroethylene 32.86
    eugenol 145.78
    triacetin 109.34
    span 80 133.23
    1,4-butanediol 129.34
    1,1-dichloroethane 32.91
    2-methyl-1-pentanol 76.99
    methyl formate 456.97
    2-methyl-1-butanol 103.52
    n-decane 5.09
    butyronitrile 117.34
    3,7-dimethyl-1-octanol 71.16
    1-chlorooctane 29.97
    1-chlorotetradecane 16.01
    n-nonane 3.76
    undecane 4.45
    tert-butylcyclohexane 1.92
    cyclooctane 0.59
    cyclopentanol 126.38
    tetrahydropyran 159.18
    tert-amyl methyl ether 102.58
    2,5,8-trioxanonane 431.62
    1-hexene 7.46
    2-isopropoxyethanol 271.13
    2,2,2-trifluoroethanol 49.28
    methyl butyrate 181.3

    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