Thiobenzoic Acid

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  • Identifiers

    CAS number
    98-91-9

    Molecular formula
    C7H6OS

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

    Safety labels

    Corrosive
    Corrosive

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 80.57%
    Meaty 52.1%
    Burnt 43.88%
    Cheesy 43.67%
    Roasted 43.08%
    Garlic 41.98%
    Savory 36.4%
    Alliaceous 34.01%
    Cooked 33.87%
    Onion 32.83%

     

    Flavor
    Odorless 35.32%
    Mild 34.98%
    Phenolic 34.69%
    Faint 33.02%
    Nutty 31.86%
    Sour 31.75%
    Balsam 28.29%
    Urine 26.47%
    Honey 25.52%
    Cadaverous 22.62%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    7.21 (neutral)

    Molecular weight
    138.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    226°C

    Flash point

    • 84.98 ˚C est.

  • Synonyms

    • Thiobenzoic acid
    • 98-91-9
    • Benzenecarbothioic acid
    • Benzenecarbothioic S-acid
    • Monothiobenzoic acid
    • BENZOIC ACID, THIO-
    • Acido mercaptobenzoico
    • CCRIS 8913
    • Acido mercaptobenzoico [Italian]
    • GBG5RLO56N
    • EINECS 202-712-9
    • NSC 66502
    • NSC-66502
    • DTXSID3059181
    • RefChem:897760
    • DTXCID6049064
    • 202-712-9
    • Benzoyl thiol
    • benzothioic S-acid
    • MFCD00004852
    • CHEMBL1955873
    • Thiobenzoic Acid (94%)(Benzenecarbothioic Acid)
    • Thiobenzoic Acid (94per cent)(Benzenecarbothioic Acid)
    • UNII-GBG5RLO56N
    • thiobenzoate
    • Thiobenzoesaure
    • benzothioicS-acid
    • Benzoyl Thiol; Monothiobenzoic Acid; NSC 66502; Benzenecarbothioic Acid
    • thio-benzoic acid
    • thiobenzoic s-acid
    • BzSH
    • monothiolbenzoic acid
    • benzenecarbothioc acid
    • Benzenecarbothioic S-acid #
    • SCHEMBL37017
    • SCHEMBL37018
    • SCHEMBL126449
    • SCHEMBL314447
    • SCHEMBL4289887
    • SCHEMBL4289889
    • SCHEMBL7277104
    • SCHEMBL7277106
    • BB_SC-12839
    • NSC66502
    • BDBM50366037
    • AKOS009031462
    • AKOS015839030
    • Thiobenzoic acid, technical grade, 90%
    • BS-42201
    • SY057300
    • Thiobenzoic acid, technical, >=90% (T)
    • DB-004058
    • CS-0197538
    • NS00040541
    • T0195
    • EN300-19717
    • D78412
    • F876178
    • Q27279013
    • 98-91-9

  • Applications

    Thiobenzoic acid (CAS 98-91-9) is primarily used as an organic synthesis building block and thioacid intermediate. It serves as a precursor for benzoyl thioesters and other sulfur-containing derivatives via acyl-transfer or thioester-forming reactions, which are useful in peptide chemistry and bioconjugation. It is also employed as a starting material for the synthesis of sulfur-containing aromatic compounds and for introducing thiol or thioester functionalities into molecules in research settings. In polymer and coating development, it can be used to functionalize monomers or crosslinkers with thioester or thiol groups. Applications are typically as an intermediate, and use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 321.78
    methanol 374.22
    isopropanol 227.01
    water 6.82
    ethyl acetate 304.66
    n-propanol 244.54
    acetone 718.46
    n-butanol 198.5
    acetonitrile 348.21
    DMF 1693.3
    toluene 124.47
    isobutanol 174.56
    1,4-dioxane 813.79
    methyl acetate 424.84
    THF 657.55
    2-butanone 483.66
    n-pentanol 168.85
    sec-butanol 197.53
    n-hexane 30.38
    ethylene glycol 180.92
    NMP 1038.07
    cyclohexane 24.57
    DMSO 1223.76
    n-butyl acetate 198.27
    n-octanol 165.19
    chloroform 598.01
    n-propyl acetate 272.21
    acetic acid 336.41
    dichloromethane 526.42
    cyclohexanone 573.86
    propylene glycol 146.1
    isopropyl acetate 192.32
    DMAc 868.79
    2-ethoxyethanol 370.61
    isopentanol 158.75
    n-heptane 23.76
    ethyl formate 229.14
    1,2-dichloroethane 461.2
    n-hexanol 177.15
    2-methoxyethanol 576.37
    isobutyl acetate 174.93
    tetrachloromethane 97.83
    n-pentyl acetate 178.31
    transcutol 1109.88
    n-heptanol 134.76
    ethylbenzene 107.39
    MIBK 226.02
    2-propoxyethanol 388.08
    tert-butanol 236.89
    MTBE 224.89
    2-butoxyethanol 292.96
    propionic acid 296.86
    o-xylene 102.92
    formic acid 150.07
    diethyl ether 252.68
    m-xylene 109.13
    p-xylene 129.36
    chlorobenzene 210.26
    dimethyl carbonate 219.11
    n-octane 17.62
    formamide 310.59
    cyclopentanone 806.43
    2-pentanone 360.93
    anisole 290.37
    cyclopentyl methyl ether 291.26
    gamma-butyrolactone 779.28
    1-methoxy-2-propanol 434.41
    pyridine 446.42
    3-pentanone 278.88
    furfural 620.35
    n-dodecane 18.64
    diethylene glycol 402.15
    diisopropyl ether 86.58
    tert-amyl alcohol 205.32
    acetylacetone 469.26
    n-hexadecane 20.92
    acetophenone 275.18
    methyl propionate 306.14
    isopentyl acetate 176.87
    trichloroethylene 812.89
    n-nonanol 143.45
    cyclohexanol 177.97
    benzyl alcohol 202.17
    2-ethylhexanol 115.19
    isooctanol 112.41
    dipropyl ether 133.29
    1,2-dichlorobenzene 204.39
    ethyl lactate 160.22
    propylene carbonate 349.19
    n-methylformamide 574.57
    2-pentanol 148.54
    n-pentane 23.6
    1-propoxy-2-propanol 250.55
    1-methoxy-2-propyl acetate 234.43
    2-(2-methoxypropoxy) propanol 253.94
    mesitylene 77.81
    ε-caprolactone 423.89
    p-cymene 62.08
    epichlorohydrin 704.17
    1,1,1-trichloroethane 348.77
    2-aminoethanol 239.56
    morpholine-4-carbaldehyde 924.04
    sulfolane 1035.52
    2,2,4-trimethylpentane 18.01
    2-methyltetrahydrofuran 428.55
    n-hexyl acetate 282.38
    isooctane 17.67
    2-(2-butoxyethoxy)ethanol 383.67
    sec-butyl acetate 166.07
    tert-butyl acetate 213.57
    decalin 27.06
    glycerin 259.91
    diglyme 703.81
    acrylic acid 302.69
    isopropyl myristate 116.39
    n-butyric acid 260.05
    acetyl acetate 200.8
    di(2-ethylhexyl) phthalate 92.4
    ethyl propionate 214.99
    nitromethane 809.97
    1,2-diethoxyethane 274.49
    benzonitrile 253.78
    trioctyl phosphate 85.64
    1-bromopropane 196.3
    gamma-valerolactone 869.47
    n-decanol 112.92
    triethyl phosphate 90.77
    4-methyl-2-pentanol 101.36
    propionitrile 242.23
    vinylene carbonate 338.93
    1,1,2-trichlorotrifluoroethane 491.66
    DMS 259.93
    cumene 79.27
    2-octanol 109.94
    2-hexanone 303.2
    octyl acetate 143.64
    limonene 82.19
    1,2-dimethoxyethane 617.86
    ethyl orthosilicate 85.53
    tributyl phosphate 96.4
    diacetone alcohol 316.89
    N,N-dimethylaniline 202.55
    acrylonitrile 368.03
    aniline 176.56
    1,3-propanediol 280.72
    bromobenzene 200.36
    dibromomethane 336.0
    1,1,2,2-tetrachloroethane 582.17
    2-methyl-cyclohexyl acetate 128.37
    tetrabutyl urea 140.91
    diisobutyl methanol 79.38
    2-phenylethanol 193.36
    styrene 137.56
    dioctyl adipate 152.89
    dimethyl sulfate 416.63
    ethyl butyrate 154.58
    methyl lactate 240.43
    butyl lactate 160.79
    diethyl carbonate 108.0
    propanediol butyl ether 302.62
    triethyl orthoformate 107.85
    p-tert-butyltoluene 63.26
    methyl 4-tert-butylbenzoate 225.35
    morpholine 704.26
    tert-butylamine 139.59
    n-dodecanol 89.03
    dimethoxymethane 568.02
    ethylene carbonate 259.25
    cyrene 245.86
    2-ethoxyethyl acetate 243.68
    2-ethylhexyl acetate 141.12
    1,2,4-trichlorobenzene 242.9
    4-methylpyridine 406.77
    dibutyl ether 153.17
    2,6-dimethyl-4-heptanol 79.38
    DEF 473.68
    dimethyl isosorbide 342.74
    tetrachloroethylene 371.49
    eugenol 262.57
    triacetin 256.03
    span 80 214.12
    1,4-butanediol 161.93
    1,1-dichloroethane 374.11
    2-methyl-1-pentanol 141.18
    methyl formate 448.36
    2-methyl-1-butanol 156.15
    n-decane 27.4
    butyronitrile 214.13
    3,7-dimethyl-1-octanol 131.86
    1-chlorooctane 106.41
    1-chlorotetradecane 47.12
    n-nonane 27.01
    undecane 22.3
    tert-butylcyclohexane 29.66
    cyclooctane 12.21
    cyclopentanol 234.61
    tetrahydropyran 428.79
    tert-amyl methyl ether 172.2
    2,5,8-trioxanonane 452.04
    1-hexene 105.85
    2-isopropoxyethanol 269.96
    2,2,2-trifluoroethanol 165.6
    methyl butyrate 307.5

    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