Diphenyl sulfide

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  • Identifiers

    CAS number
    139-66-2

    Molecular formula
    C12H10S

    SMILES
    C1=CC=C(C=C1)SC2=CC=CC=C2

    Safety labels

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Sulfurous 73.33%
    Burnt 61.4%
    Meaty 53.69%
    Earthy 47.32%
    Woody 45.24%
    Mushroom 43.89%
    Fruity 42.18%
    Roasted 38.76%
    Floral 36.91%
    Coffee 36.51%

     

    Flavor
    Green 37.57%
    Pungent 30.09%
    Sulfurous 29.78%
    Garlic 28.07%
    Horseradish 26.21%
    Metallic 26.2%
    Meaty 25.34%
    Plastic 24.39%
    Floral 24.2%
    Turnup 23.73%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.5

    pKa est.
    5.97 (weak acid)

    Molecular weight
    186.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    301°C

    Flash point

    • 137.64 ˚C est.

  • Synonyms

    • Diphenyl sulfide
    • Phenyl sulfide
    • 139-66-2
    • Diphenyl sulphide
    • DIPHENYLSULFANE
    • Benzene, 1,1'-thiobis-
    • Diphenyl thioether
    • Diphenylmercaptan
    • Phenylthiobenzene
    • Diphenylthiamethane
    • Diphenyl monosulfide
    • Diphenylsulfide
    • Sulfide, diphenyl
    • Diphenylsulphide
    • 1,1'-Thiobis(benzene)
    • (Phenylsulfanyl)benzene
    • phenylsulfanylbenzene
    • 1,1'-sulfanediyldibenzene
    • NSC 4568
    • PHENYLSULFIDE
    • 1,1'-thiodibenzene
    • EINECS 205-371-4
    • B5P3Y93MNR
    • MFCD00003064
    • DTXSID8044383
    • CHEBI:38959
    • AI3-10564
    • SULFIDE,DIPHENYL
    • NSC-4568
    • 1,1'-THIOBISBENZENE
    • DIPHENYL SULFIDE [MI]
    • DTXCID6024383
    • UNII-B5P3Y93MNR
    • phenyl-sulfide
    • phenyl thioether
    • Benzene,1'-thiobis-
    • Ph2S
    • 1,1'Thiobis(benzene)
    • Benzene, 1,1'thiobis
    • Diphenyl sulfide, 98%
    • WLN: RSR
    • (Phenylsulfanyl)benzene #
    • SCHEMBL452
    • CHEMBL219876
    • Phenyl sulfide, glass distilled
    • NSC4568
    • Tox21_302182
    • STL481899
    • AKOS000119955
    • CS-W016890
    • NCGC00255977-01
    • AS-56727
    • CAS-139-66-2
    • NS00020475
    • P0230
    • EN300-21563
    • D70243
    • Diphenyl sulfide, PESTANAL(R), analytical standard
    • Q5806959
    • Z104501894
    • 205-371-4

  • Applications

    Diphenyl sulfide is commonly used as an intermediate in organic synthesis to prepare aryl sulfide derivatives for use in specialty chemical syntheses, dyes, and pharmaceutical intermediates. It is recognized as a sulfur-containing odorant and is used as a fragrance component in perfumery and related aroma applications. In some formulations, it may function as a solvent or processing aid in high-temperature organic syntheses. It can also serve as a precursor for sulfur-containing materials used in coatings or inks, depending on formulation and regulatory considerations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 75.19
    methanol 32.65
    isopropanol 56.61
    water 0.01
    ethyl acetate 860.73
    n-propanol 73.29
    acetone 1307.43
    n-butanol 75.66
    acetonitrile 303.06
    DMF 1586.18
    toluene 810.29
    isobutanol 55.04
    1,4-dioxane 1838.67
    methyl acetate 718.07
    THF 3283.46
    2-butanone 975.7
    n-pentanol 61.83
    sec-butanol 67.38
    n-hexane 58.78
    ethylene glycol 11.59
    NMP 1562.95
    cyclohexane 203.54
    DMSO 1081.25
    n-butyl acetate 619.83
    n-octanol 80.57
    chloroform 1781.64
    n-propyl acetate 453.24
    acetic acid 154.19
    dichloromethane 2135.42
    cyclohexanone 1893.71
    propylene glycol 29.04
    isopropyl acetate 472.05
    DMAc 1141.42
    2-ethoxyethanol 138.7
    isopentanol 70.42
    n-heptane 99.75
    ethyl formate 397.1
    1,2-dichloroethane 1757.03
    n-hexanol 101.67
    2-methoxyethanol 247.16
    isobutyl acetate 304.47
    tetrachloromethane 189.67
    n-pentyl acetate 298.96
    transcutol 911.88
    n-heptanol 57.68
    ethylbenzene 310.11
    MIBK 394.27
    2-propoxyethanol 198.91
    tert-butanol 106.48
    MTBE 294.64
    2-butoxyethanol 119.15
    propionic acid 149.76
    o-xylene 298.81
    formic acid 13.11
    diethyl ether 516.0
    m-xylene 313.15
    p-xylene 313.05
    chlorobenzene 821.72
    dimethyl carbonate 410.36
    n-octane 40.63
    formamide 65.72
    cyclopentanone 2948.95
    2-pentanone 809.03
    anisole 683.62
    cyclopentyl methyl ether 1099.97
    gamma-butyrolactone 2439.56
    1-methoxy-2-propanol 200.35
    pyridine 1918.32
    3-pentanone 782.32
    furfural 1477.69
    n-dodecane 27.97
    diethylene glycol 96.52
    diisopropyl ether 174.73
    tert-amyl alcohol 96.46
    acetylacetone 1259.23
    n-hexadecane 35.06
    acetophenone 589.86
    methyl propionate 699.82
    isopentyl acetate 473.88
    trichloroethylene 3271.72
    n-nonanol 82.62
    cyclohexanol 180.56
    benzyl alcohol 213.85
    2-ethylhexanol 125.71
    isooctanol 59.4
    dipropyl ether 521.67
    1,2-dichlorobenzene 634.76
    ethyl lactate 121.82
    propylene carbonate 1061.46
    n-methylformamide 293.19
    2-pentanol 65.72
    n-pentane 34.38
    1-propoxy-2-propanol 212.32
    1-methoxy-2-propyl acetate 582.93
    2-(2-methoxypropoxy) propanol 206.79
    mesitylene 192.56
    ε-caprolactone 1217.16
    p-cymene 165.66
    epichlorohydrin 2452.16
    1,1,1-trichloroethane 1224.79
    2-aminoethanol 27.23
    morpholine-4-carbaldehyde 1343.33
    sulfolane 2425.1
    2,2,4-trimethylpentane 22.79
    2-methyltetrahydrofuran 1498.94
    n-hexyl acetate 385.18
    isooctane 20.73
    2-(2-butoxyethoxy)ethanol 259.99
    sec-butyl acetate 310.21
    tert-butyl acetate 513.0
    decalin 90.66
    glycerin 44.54
    diglyme 782.06
    acrylic acid 146.99
    isopropyl myristate 196.49
    n-butyric acid 267.19
    acetyl acetate 606.69
    di(2-ethylhexyl) phthalate 130.86
    ethyl propionate 464.09
    nitromethane 703.63
    1,2-diethoxyethane 681.73
    benzonitrile 456.37
    trioctyl phosphate 90.24
    1-bromopropane 665.54
    gamma-valerolactone 2308.58
    n-decanol 66.51
    triethyl phosphate 211.93
    4-methyl-2-pentanol 51.37
    propionitrile 258.43
    vinylene carbonate 871.16
    1,1,2-trichlorotrifluoroethane 727.09
    DMS 539.89
    cumene 153.49
    2-octanol 53.47
    2-hexanone 478.59
    octyl acetate 210.28
    limonene 275.52
    1,2-dimethoxyethane 769.65
    ethyl orthosilicate 183.8
    tributyl phosphate 127.44
    diacetone alcohol 345.55
    N,N-dimethylaniline 358.46
    acrylonitrile 375.17
    aniline 412.08
    1,3-propanediol 55.17
    bromobenzene 1108.24
    dibromomethane 1333.64
    1,1,2,2-tetrachloroethane 1993.92
    2-methyl-cyclohexyl acetate 331.72
    tetrabutyl urea 212.76
    diisobutyl methanol 106.24
    2-phenylethanol 215.66
    styrene 473.65
    dioctyl adipate 290.55
    dimethyl sulfate 682.77
    ethyl butyrate 542.17
    methyl lactate 172.1
    butyl lactate 149.14
    diethyl carbonate 343.68
    propanediol butyl ether 105.01
    triethyl orthoformate 317.5
    p-tert-butyltoluene 160.51
    methyl 4-tert-butylbenzoate 323.62
    morpholine 1323.91
    tert-butylamine 67.09
    n-dodecanol 59.3
    dimethoxymethane 932.46
    ethylene carbonate 718.9
    cyrene 301.6
    2-ethoxyethyl acetate 472.29
    2-ethylhexyl acetate 415.12
    1,2,4-trichlorobenzene 794.9
    4-methylpyridine 1278.16
    dibutyl ether 405.88
    2,6-dimethyl-4-heptanol 106.24
    DEF 879.46
    dimethyl isosorbide 659.21
    tetrachloroethylene 1042.44
    eugenol 235.26
    triacetin 415.11
    span 80 186.18
    1,4-butanediol 24.37
    1,1-dichloroethane 1100.86
    2-methyl-1-pentanol 72.21
    methyl formate 400.09
    2-methyl-1-butanol 67.02
    n-decane 51.9
    butyronitrile 250.62
    3,7-dimethyl-1-octanol 106.02
    1-chlorooctane 188.92
    1-chlorotetradecane 78.41
    n-nonane 52.27
    undecane 36.39
    tert-butylcyclohexane 65.57
    cyclooctane 85.42
    cyclopentanol 245.88
    tetrahydropyran 1557.44
    tert-amyl methyl ether 256.52
    2,5,8-trioxanonane 490.02
    1-hexene 181.8
    2-isopropoxyethanol 119.43
    2,2,2-trifluoroethanol 63.1
    methyl butyrate 609.33

    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