Benzenethiol

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  • Identifiers

    CAS number
    108-98-5

    Molecular formula
    C6H6S

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

    Safety labels

    Flammable
    Flammable

    Corrosive
    Corrosive

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Sulfurous 92.96%
    Meaty 82.45%
    Burnt 70.48%
    Roasted 66.82%
    Garlic 63.54%
    Phenolic 56.25%
    Smoky 55.98%
    Coffee 53.88%
    Alliaceous 53.46%
    Onion 52.38%

     

    Flavor
    Garlic 62.09%
    Sulfurous 48.39%
    Onion 40.85%
    Phenolic 35.77%
    Meaty 35.55%
    Egg 33.05%
    Alliaceous 30.49%
    Fishy 28.15%
    Penetrating 28.02%
    Rubber 27.85%

     

    Odor impact est.
    High

    Odor threshold

    • Odor Threshold Low: 0.00003 [mmHg]. Odor Threshold High: 0.0003 [mmHg]. Detection odor threshold from AIHA (mean = 0.00030 ppm)
    • WATER: 0.00028 MG/L; AIR: 0.00094 UL/L; ODOR SAFETY CLASS B; B= 50-90% OF DISTRACTED PERSONS PERCEIVE WARNING OF TLV
    • 0.0012 mg/cu m (odor low) 382.50 mg/cu m (odor high).

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    7.5 (neutral)

    Molecular weight
    110.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Melting point expt.

    • 5.4 °F (EPA, 1998)
    • -14.87 °C
    • -14.8 °C
    • -15 °C
    • 5.4 °F
    • 5 °F

    Boiling point

    • 334.9 °F at 760 mmHg (EPA, 1998)
    • 169.1 °C
    • 169.00 °C. @ 760.00 mm Hg
    • 168 °C
    • 336 °F

    Flash point

    • 48.85 ˚C est.
    • 127 °F (USCG, 1999)
    • 127 °F
    • 50 °C (122 °F) (Closed cup)
    • 132 °F

    Solubility expt.

    • 0.08 % at 77 °F (NIOSH, 2024)
    • In water, 835 mg/L at 25 °C
    • Water solubility of 836 mg/l at 25 °C.
    • In water, 470 mg/L at 15 °C
    • Very soluble in alcohol; miscible with ether, benzene, carbon disulfide
    • Soluble in ethanol, ethyl ether, benzene; slightly soluble in carbon tetrachloride
    • 0.835 mg/mL at 25 °C
    • Solubility in water: none
    • insoluble in water; slightly soluble in alcohol and ether; soluble in oils
    • (77 °F): 0.08%

  • Synonyms

    • Benzenethiol
    • THIOPHENOL
    • 108-98-5
    • Phenyl mercaptan
    • Mercaptobenzene
    • Phenylthiol
    • Phenylmercaptan
    • Phenol, thio-
    • Thiofenol
    • thiophenate
    • Benzene, mercapto-
    • FEMA No. 3616
    • RCRA waste number P014
    • USAF XR-19
    • CCRIS 8922
    • HSDB 5387
    • NSC 6953
    • EINECS 203-635-3
    • UN2337
    • UNII-7K011JR4T0
    • BRN 0506523
    • DTXSID7026811
    • CHEBI:48498
    • AI3-15418
    • 7K011JR4T0
    • THIOPHENOL [MI]
    • NSC-6953
    • THIOPHENOL [HSDB]
    • BENZENETHIOL [FHFI]
    • DTXCID906811
    • EC 203-635-3
    • 4-06-00-01463 (Beilstein Handbook Reference)
    • 16528-57-7
    • UN 2337
    • Thiofenol [Czech]
    • CAS-108-98-5
    • RCRA waste no. P014
    • benzenthiol
    • thiphenol
    • benzene thiol
    • thio-phenol
    • (phenyl)sulfane
    • Thio phenol
    • Mercapto-Benzene
    • FEMA 3616
    • phenyl hydrosulfide
    • HSPh
    • PhSH
    • BT6
    • Thiophenol, 97%
    • Phenyl mercaptan [UN2337] [Poison]
    • Thiophenol, >=99%
    • SCHEMBL67
    • WLN: SHR
    • Benzenethiol, >=98%, FG
    • Thiophenol, analytical standard
    • CHEMBL119405
    • Phenyl mercaptan (ACGIH:OSHA)
    • NSC6953
    • STR00162
    • Tox21_201577
    • Tox21_303257
    • MFCD00004826
    • NSC229566
    • STL263870
    • AKOS000118794
    • NSC-229566
    • Thiophenol, purum, >=98.0% (GC)
    • NCGC00249074-01
    • NCGC00257036-01
    • NCGC00259126-01
    • Phenyl mercaptan [UN2337] [Poison]
    • BP-21352
    • BP-31153
    • B0041
    • NS00003994
    • EN300-18297
    • Q338965
    • F0001-0186

  • Applications

    Benzenethiol (CAS 108-98-5) is commonly used as an intermediate and building block for sulfur-containing aryl compounds in the synthesis of pharmaceuticals and agrochemicals. It also serves as a reagent to introduce aryl-thiol functionality and to form disulfide linkages in organic synthesis. In the dye and pigment industry, benzenethiol provides an aryl-thiol building block for sulfur-containing dye structures. In polymer and materials chemistry, it can act as a precursor for sulfur-containing building blocks and participate in surface modification of materials via thiol-aryl chemistry. Specific applications depend on local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 287.34
    methanol 278.81
    isopropanol 170.75
    water 1.06
    ethyl acetate 369.13
    n-propanol 231.88
    acetone 348.89
    n-butanol 215.47
    acetonitrile 253.24
    DMF 259.62
    toluene 129.5
    isobutanol 124.51
    1,4-dioxane 662.22
    methyl acetate 311.33
    THF 621.73
    2-butanone 333.02
    n-pentanol 191.87
    sec-butanol 178.87
    n-hexane 50.31
    ethylene glycol 51.5
    NMP 268.62
    cyclohexane 48.88
    DMSO 327.28
    n-butyl acetate 330.56
    n-octanol 93.04
    chloroform 595.12
    n-propyl acetate 237.19
    acetic acid 259.8
    dichloromethane 474.97
    cyclohexanone 354.67
    propylene glycol 66.47
    isopropyl acetate 173.34
    DMAc 244.59
    2-ethoxyethanol 278.39
    isopentanol 153.93
    n-heptane 69.04
    ethyl formate 170.23
    1,2-dichloroethane 274.01
    n-hexanol 221.7
    2-methoxyethanol 351.19
    isobutyl acetate 140.45
    tetrachloromethane 109.69
    n-pentyl acetate 151.77
    transcutol 882.06
    n-heptanol 106.67
    ethylbenzene 59.94
    MIBK 142.32
    2-propoxyethanol 343.2
    tert-butanol 192.03
    MTBE 221.54
    2-butoxyethanol 188.27
    propionic acid 195.43
    o-xylene 66.75
    formic acid 82.36
    diethyl ether 420.53
    m-xylene 74.14
    p-xylene 68.94
    chlorobenzene 152.94
    dimethyl carbonate 87.9
    n-octane 20.18
    formamide 135.75
    cyclopentanone 374.1
    2-pentanone 276.78
    anisole 177.03
    cyclopentyl methyl ether 265.57
    gamma-butyrolactone 366.03
    1-methoxy-2-propanol 257.6
    pyridine 361.45
    3-pentanone 208.6
    furfural 323.91
    n-dodecane 13.24
    diethylene glycol 208.76
    diisopropyl ether 109.33
    tert-amyl alcohol 172.91
    acetylacetone 260.16
    n-hexadecane 14.75
    acetophenone 135.48
    methyl propionate 228.55
    isopentyl acetate 209.18
    trichloroethylene 486.09
    n-nonanol 88.35
    cyclohexanol 142.67
    benzyl alcohol 118.46
    2-ethylhexanol 142.59
    isooctanol 84.81
    dipropyl ether 272.97
    1,2-dichlorobenzene 118.93
    ethyl lactate 73.88
    propylene carbonate 192.63
    n-methylformamide 158.49
    2-pentanol 152.83
    n-pentane 48.93
    1-propoxy-2-propanol 268.14
    1-methoxy-2-propyl acetate 237.15
    2-(2-methoxypropoxy) propanol 188.67
    mesitylene 46.06
    ε-caprolactone 317.66
    p-cymene 54.82
    epichlorohydrin 413.23
    1,1,1-trichloroethane 264.19
    2-aminoethanol 107.77
    morpholine-4-carbaldehyde 414.95
    sulfolane 328.13
    2,2,4-trimethylpentane 20.88
    2-methyltetrahydrofuran 423.34
    n-hexyl acetate 159.95
    isooctane 19.13
    2-(2-butoxyethoxy)ethanol 267.42
    sec-butyl acetate 145.98
    tert-butyl acetate 175.65
    decalin 24.27
    glycerin 94.41
    diglyme 481.7
    acrylic acid 152.74
    isopropyl myristate 78.99
    n-butyric acid 250.17
    acetyl acetate 201.56
    di(2-ethylhexyl) phthalate 64.76
    ethyl propionate 166.28
    nitromethane 390.46
    1,2-diethoxyethane 414.69
    benzonitrile 162.76
    trioctyl phosphate 47.66
    1-bromopropane 236.23
    gamma-valerolactone 464.03
    n-decanol 67.27
    triethyl phosphate 74.33
    4-methyl-2-pentanol 86.3
    propionitrile 193.45
    vinylene carbonate 190.91
    1,1,2-trichlorotrifluoroethane 269.86
    DMS 145.18
    cumene 45.67
    2-octanol 70.19
    2-hexanone 248.68
    octyl acetate 95.23
    limonene 90.88
    1,2-dimethoxyethane 422.89
    ethyl orthosilicate 79.27
    tributyl phosphate 60.45
    diacetone alcohol 183.83
    N,N-dimethylaniline 100.95
    acrylonitrile 201.78
    aniline 139.32
    1,3-propanediol 165.4
    bromobenzene 150.95
    dibromomethane 345.04
    1,1,2,2-tetrachloroethane 327.25
    2-methyl-cyclohexyl acetate 120.13
    tetrabutyl urea 75.81
    diisobutyl methanol 85.98
    2-phenylethanol 142.23
    styrene 84.66
    dioctyl adipate 102.51
    dimethyl sulfate 119.81
    ethyl butyrate 196.8
    methyl lactate 85.62
    butyl lactate 92.26
    diethyl carbonate 109.65
    propanediol butyl ether 128.61
    triethyl orthoformate 134.11
    p-tert-butyltoluene 55.83
    methyl 4-tert-butylbenzoate 120.09
    morpholine 588.69
    tert-butylamine 122.91
    n-dodecanol 53.38
    dimethoxymethane 279.02
    ethylene carbonate 161.99
    cyrene 143.84
    2-ethoxyethyl acetate 225.1
    2-ethylhexyl acetate 185.0
    1,2,4-trichlorobenzene 153.0
    4-methylpyridine 273.46
    dibutyl ether 164.02
    2,6-dimethyl-4-heptanol 85.98
    DEF 267.95
    dimethyl isosorbide 287.65
    tetrachloroethylene 240.15
    eugenol 126.2
    triacetin 170.75
    span 80 153.48
    1,4-butanediol 68.88
    1,1-dichloroethane 285.84
    2-methyl-1-pentanol 158.29
    methyl formate 123.3
    2-methyl-1-butanol 149.17
    n-decane 22.35
    butyronitrile 221.04
    3,7-dimethyl-1-octanol 102.32
    1-chlorooctane 69.68
    1-chlorotetradecane 31.6
    n-nonane 22.77
    undecane 16.33
    tert-butylcyclohexane 26.6
    cyclooctane 21.91
    cyclopentanol 141.53
    tetrahydropyran 495.96
    tert-amyl methyl ether 169.74
    2,5,8-trioxanonane 338.87
    1-hexene 145.0
    2-isopropoxyethanol 200.78
    2,2,2-trifluoroethanol 81.64
    methyl butyrate 207.73

    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