(Phenylthio)acetic acid

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  • Identifiers

    CAS number
    103-04-8

    Molecular formula
    C8H8O2S

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 68.87%
    Meaty 59.67%
    Roasted 49.04%
    Savory 41.49%
    Burnt 40.51%
    Fruity 35.58%
    Coffee 35.05%
    Cooked 34.64%
    Garlic 30.45%
    Cheesy 29.75%

     

    Flavor
    Mild 37.62%
    Odorless 28.36%
    Sulfury 27.83%
    Sulfurous 27.18%
    Sour 26.81%
    Fatty 26.04%
    Oily 24.88%
    Meaty 24.66%
    Roasted 23.42%
    Honeysuckle 23.13%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    6.54 (neutral)

    Molecular weight
    168.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    330°C

    Flash point

    • 154.45 ˚C est.

  • Synonyms

    • (Phenylthio)acetic acid
    • 103-04-8
    • Thiophenoxyacetic acid
    • Phenylthioglycolic acid
    • Phenylmercaptoacetic acid
    • Carboxymethyl phenyl sulfide
    • Phenyl thioacetic acid
    • M12342PPGS
    • NSC-9582
    • DTXSID4074431
    • RefChem:70203
    • DTXCID3032753
    • 203-073-9
    • 2-(Phenylthio)acetic acid
    • 2-phenylsulfanylacetic acid
    • 2-(Phenylsulfanyl)Acetic Acid
    • (Phenylsulfanyl)acetic acid
    • MFCD00004355
    • Acetic acid, (phenylthio)-
    • S-Phenylthioglycolic acid
    • (Phenylmercapto)acetic acid
    • Phenylsulfanyl-acetic acid
    • CHEMBL459548
    • (Phenylthio)aceticacid
    • ACETIC ACID, 2-(PHENYLTHIO)-
    • UNII-M12342PPGS
    • NSC 9582
    • EINECS 203-073-9
    • AI3-26091
    • (phenylthio) acetic acid
    • S-Phenylmercaptoacetic Acid
    • acetic acid, 2-phenylthio-
    • TimTec1_005810
    • (Phenylmercapto) acetic acid
    • SCHEMBL74365
    • (Phenylsulfanyl)acetic acid #
    • SCHEMBL646450
    • (Phenylthio)acetic acid, 96%
    • orb3029705
    • SCHEMBL7079339
    • SCHEMBL16862933
    • .alpha.-(Phenylthio)acetic acid
    • .ALPHA.-CARBOXYTHIOANISOLE
    • NSC9582
    • HMS1550I02
    • (S-PHENYLMERCAPTO)ACETIC ACID
    • BBL000591
    • BDBM50587795
    • SBB001712
    • STK288062
    • AKOS000120737
    • CS-W016037
    • EBC-153098
    • NCGC00173488-01
    • ST073802
    • SY007604
    • TS-02283
    • NS00013978
    • P0753
    • EN300-20932
    • D70930
    • AN-651/40187870
    • F001321
    • SR-01000529120
    • SR-01000529120-1
    • Q27283331
    • F0908-3954
    • Z104484982
    • 103-04-8

  • Applications

    Phenylthioacetic acid (CAS 103-04-8) is primarily used as an organic synthesis intermediate to introduce a phenylthio moiety into more complex molecules. It serves as a precursor for thioether-containing derivatives, enabling subsequent transformations such as esterification or amide formation to access pharmaceutical, agrochemical, and specialty intermediates. In polymer and materials chemistry, it can serve as a functional building block to impart sulfur-containing linkages or as a starting point for the synthesis of sulfur-containing monomers and crosslinking agents. It may also be employed in ligand synthesis for coordination chemistry or catalysis, and downstream formulations such as resins or coatings may utilize sulfur-containing functionalities. Use depends on formulation goals and regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 70.75
    methanol 111.65
    isopropanol 21.2
    water 2.08
    ethyl acetate 50.41
    n-propanol 41.59
    acetone 111.61
    n-butanol 31.05
    acetonitrile 18.75
    DMF 236.91
    toluene 9.44
    isobutanol 23.05
    1,4-dioxane 87.66
    methyl acetate 55.23
    THF 203.76
    2-butanone 78.0
    n-pentanol 36.18
    sec-butanol 28.35
    n-hexane 0.61
    ethylene glycol 79.38
    NMP 353.13
    cyclohexane 0.49
    DMSO 414.63
    n-butyl acetate 57.18
    n-octanol 22.42
    chloroform 3.14
    n-propyl acetate 48.76
    acetic acid 72.36
    dichloromethane 4.75
    cyclohexanone 102.47
    propylene glycol 62.75
    isopropyl acetate 34.46
    DMAc 286.45
    2-ethoxyethanol 151.15
    isopentanol 34.59
    n-heptane 1.69
    ethyl formate 36.38
    1,2-dichloroethane 12.17
    n-hexanol 55.56
    2-methoxyethanol 220.69
    isobutyl acetate 25.18
    tetrachloromethane 1.93
    n-pentyl acetate 29.28
    transcutol 437.32
    n-heptanol 27.44
    ethylbenzene 10.02
    MIBK 43.15
    2-propoxyethanol 150.86
    tert-butanol 46.31
    MTBE 25.51
    2-butoxyethanol 77.68
    propionic acid 71.96
    o-xylene 12.32
    formic acid 75.85
    diethyl ether 14.96
    m-xylene 12.12
    p-xylene 9.74
    chlorobenzene 10.23
    dimethyl carbonate 40.58
    n-octane 0.57
    formamide 162.21
    cyclopentanone 200.78
    2-pentanone 64.11
    anisole 51.92
    cyclopentyl methyl ether 71.2
    gamma-butyrolactone 238.48
    1-methoxy-2-propanol 136.15
    pyridine 38.59
    3-pentanone 37.91
    furfural 174.7
    n-dodecane 0.66
    diethylene glycol 171.47
    diisopropyl ether 8.22
    tert-amyl alcohol 57.22
    acetylacetone 105.83
    n-hexadecane 0.74
    acetophenone 62.99
    methyl propionate 61.92
    isopentyl acetate 50.17
    trichloroethylene 26.76
    n-nonanol 20.7
    cyclohexanol 31.19
    benzyl alcohol 50.66
    2-ethylhexanol 34.16
    isooctanol 21.97
    dipropyl ether 26.04
    1,2-dichlorobenzene 16.02
    ethyl lactate 46.5
    propylene carbonate 100.76
    n-methylformamide 139.85
    2-pentanol 20.33
    n-pentane 0.37
    1-propoxy-2-propanol 102.72
    1-methoxy-2-propyl acetate 92.5
    2-(2-methoxypropoxy) propanol 97.59
    mesitylene 8.18
    ε-caprolactone 111.65
    p-cymene 12.2
    epichlorohydrin 163.11
    1,1,1-trichloroethane 9.75
    2-aminoethanol 107.02
    morpholine-4-carbaldehyde 284.94
    sulfolane 399.73
    2,2,4-trimethylpentane 1.02
    2-methyltetrahydrofuran 112.39
    n-hexyl acetate 44.34
    isooctane 0.83
    2-(2-butoxyethoxy)ethanol 128.87
    sec-butyl acetate 32.26
    tert-butyl acetate 52.61
    decalin 1.73
    glycerin 133.07
    diglyme 217.19
    acrylic acid 71.51
    isopropyl myristate 18.7
    n-butyric acid 57.65
    acetyl acetate 32.27
    di(2-ethylhexyl) phthalate 26.06
    ethyl propionate 46.78
    nitromethane 163.95
    1,2-diethoxyethane 61.26
    benzonitrile 31.29
    trioctyl phosphate 19.34
    1-bromopropane 2.99
    gamma-valerolactone 275.35
    n-decanol 15.69
    triethyl phosphate 31.06
    4-methyl-2-pentanol 16.94
    propionitrile 16.79
    vinylene carbonate 68.35
    1,1,2-trichlorotrifluoroethane 149.65
    DMS 52.6
    cumene 9.79
    2-octanol 14.61
    2-hexanone 54.56
    octyl acetate 26.73
    limonene 16.38
    1,2-dimethoxyethane 153.56
    ethyl orthosilicate 28.69
    tributyl phosphate 23.9
    diacetone alcohol 116.6
    N,N-dimethylaniline 41.63
    acrylonitrile 30.24
    aniline 27.16
    1,3-propanediol 101.33
    bromobenzene 6.91
    dibromomethane 2.6
    1,1,2,2-tetrachloroethane 21.23
    2-methyl-cyclohexyl acetate 43.21
    tetrabutyl urea 39.9
    diisobutyl methanol 18.1
    2-phenylethanol 53.29
    styrene 9.22
    dioctyl adipate 37.52
    dimethyl sulfate 110.09
    ethyl butyrate 44.6
    methyl lactate 72.8
    butyl lactate 44.77
    diethyl carbonate 31.87
    propanediol butyl ether 90.88
    triethyl orthoformate 34.57
    p-tert-butyltoluene 11.53
    methyl 4-tert-butylbenzoate 63.43
    morpholine 119.25
    tert-butylamine 17.07
    n-dodecanol 11.36
    dimethoxymethane 102.38
    ethylene carbonate 51.27
    cyrene 120.42
    2-ethoxyethyl acetate 58.78
    2-ethylhexyl acetate 37.4
    1,2,4-trichlorobenzene 25.26
    4-methylpyridine 44.31
    dibutyl ether 15.84
    2,6-dimethyl-4-heptanol 18.1
    DEF 88.2
    dimethyl isosorbide 165.46
    tetrachloroethylene 16.73
    eugenol 68.33
    triacetin 63.55
    span 80 67.76
    1,4-butanediol 49.98
    1,1-dichloroethane 5.19
    2-methyl-1-pentanol 40.73
    methyl formate 93.53
    2-methyl-1-butanol 35.64
    n-decane 0.94
    butyronitrile 17.61
    3,7-dimethyl-1-octanol 24.14
    1-chlorooctane 6.16
    1-chlorotetradecane 2.77
    n-nonane 0.79
    undecane 0.79
    tert-butylcyclohexane 2.04
    cyclooctane 0.41
    cyclopentanol 46.4
    tetrahydropyran 35.56
    tert-amyl methyl ether 32.36
    2,5,8-trioxanonane 159.5
    1-hexene 3.9
    2-isopropoxyethanol 100.24
    2,2,2-trifluoroethanol 41.09
    methyl butyrate 62.42

    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