Dibenzothiophene

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  • Identifiers

    CAS number
    132-65-0

    Molecular formula
    C12H8S

    SMILES
    C1=CC=C2C(=C1)C3=CC=CC=C3S2

    Safety labels

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Sulfurous 60.24%
    Burnt 57.7%
    Pungent 43.57%
    Earthy 41.41%
    Meaty 40.62%
    Mushroom 38.79%
    Floral 38.42%
    Animal 29.14%
    Phenolic 29.02%
    Musty 27.86%

     

    Flavor
    Fecal 36.11%
    Animal 35.62%
    Bitter 32.32%
    Rubber 31.69%
    Geranium 29.19%
    Mothball 28.64%
    Moth ball 28.36%
    Naphthelene 27.86%
    Fishy 27.17%
    Very strong 27.06%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    4.4

    pKa est.
    6.3 (neutral)

    Molecular weight
    184.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Melting point expt.

    • 99.5 °C

    Boiling point

    • 332.5 °C

    Flash point

    • 147.46 ˚C est.

    Solubility expt.

    • Very soluble in ethanol and benzene. Soluble in chloroform, and methanol
    • In water, 1.47 mg/L water at 25 °C

  • Synonyms

    • dibenzothiophene
    • 132-65-0
    • Diphenylene sulfide
    • Dibenzo[b,d]thiophene
    • 9-Thiafluorene
    • alpha-Thiafluorene
    • 2,2'-Biphenylylene sulfide
    • Dibenzo(b,d)thiophene
    • DTXSID0047741
    • NSC-2843
    • (1,1'-Biphenyl)-2,2'-diyl sulfide
    • [1,1'-Biphenyl]-2,2'-diyl sulfide
    • Z3D4AJ1R48
    • DTXCID0027725
    • CHEBI:23681
    • NSC2843
    • RefChem:132856
    • 205-072-9
    • C12H8S
    • Dibenzothiophene [USAN]
    • MFCD00004969
    • .alpha.-Thiafluorene
    • NCGC00094646-01
    • Dibenzothiophene (USAN)
    • benzo[b]benzo[b]thiophene
    • Dibenzothiophene 10 microg/mL in Acetonitrile
    • Dibenzothiophene, analytical standard
    • CAS-132-65-0
    • CCRIS 5307
    • HSDB 7409
    • NSC 2843
    • EINECS 205-072-9
    • UNII-Z3D4AJ1R48
    • Dibenzthiophene
    • AI3-00043
    • Dibenzothiophene-Sulfur
    • Spectrum_000926
    • [1,2'-diyl sulfide
    • Dibenzothiophene, 98%
    • Spectrum2_001011
    • Spectrum3_000383
    • Spectrum4_000504
    • Spectrum5_000863
    • Dibenzothiophene, >=99%
    • Dibenzothiophene (Standard)
    • SCHEMBL5007
    • SCHEMBL13294
    • BSPBio_002165
    • KBioGR_001047
    • KBioSS_001406
    • BIDD:GT0331
    • DivK1c_000393
    • SCHEMBL109109
    • SCHEMBL356405
    • SCHEMBL438995
    • SPECTRUM1500235
    • SPBio_001161
    • DIBENZOTHIOPHENE [HSDB]
    • DIBENZOTHIOPHENE [IARC]
    • CHEMBL219828
    • orb1310696
    • orb3025686
    • SCHEMBL1334400
    • SCHEMBL1335902
    • SCHEMBL1965324
    • SCHEMBL2393082
    • SCHEMBL2393998
    • SCHEMBL15987523
    • SCHEMBL16668988
    • SCHEMBL30167635
    • HMS501D15
    • HY-B0973R
    • KBio1_000393
    • KBio2_001406
    • KBio2_003974
    • KBio2_006542
    • KBio3_001385
    • NINDS_000393
    • HMS1920E12
    • HMS2091K22
    • HMS3652N11
    • Pharmakon1600-01500235
    • HY-B0973
    • Tox21_111308
    • Tox21_303415
    • CCG-40229
    • EBC-47344
    • NSC756732
    • s4205
    • SBB058907
    • STK367232
    • AKOS000278427
    • Tox21_111308_1
    • AC-1025
    • CS-4462
    • FD05876
    • FD14022
    • MSK000201-100A
    • NSC-756732
    • SB66387
    • IDI1_000393
    • MSK000201-1000A
    • NCGC00094646-02
    • NCGC00094646-03
    • NCGC00094646-04
    • NCGC00257449-01
    • AS-12976
    • SBI-0051339.P003
    • DB-042124
    • D0148
    • NS00003432
    • ST50825219
    • SW219819-1
    • EN300-20188
    • C20125
    • D03777
    • AB00051965_02
    • AB00051965_03
    • Dibenzothiophene, purified by sublimation, >=99%
    • F005547
    • Q544767
    • SR-05000002089
    • Dibenzothiophene Solution in Acetonitrile, 100ug/mL
    • SR-05000002089-1
    • BRD-K46863940-001-04-7
    • BRD-K46863940-001-05-4
    • BRD-K46863940-001-06-2
    • 132-65-0

  • Applications

    Dibenzothiophene (CAS 132-65-0) is primarily used as an intermediate in the synthesis of sulfur-containing heterocycles for pharmaceutical and agrochemical development. It also serves as a core scaffold for constructing benzo-thiophene–based compounds that function as building blocks in organic electronics and related optoelectronic materials. In the refining and catalysis context, it is widely used as a representative model compound for hydrodesulfurization (HDS) studies and catalyst testing, and may be encountered as a sulfur-containing component in fossil-fuel streams. Additionally, it is employed as a reference material in analytical methods for characterizing organosulfur species in fuels and crude oil.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 25.76
    methanol 24.36
    isopropanol 20.77
    water 0.1
    ethyl acetate 130.23
    n-propanol 26.27
    acetone 220.28
    n-butanol 26.84
    acetonitrile 36.15
    DMF 475.14
    toluene 146.22
    isobutanol 21.72
    1,4-dioxane 273.97
    methyl acetate 130.53
    THF 426.99
    2-butanone 152.9
    n-pentanol 27.5
    sec-butanol 21.39
    n-hexane 28.27
    ethylene glycol 10.53
    NMP 459.27
    cyclohexane 50.67
    DMSO 251.07
    n-butyl acetate 181.07
    n-octanol 64.59
    chloroform 253.18
    n-propyl acetate 144.34
    acetic acid 28.73
    dichloromethane 331.48
    cyclohexanone 348.9
    propylene glycol 9.79
    isopropyl acetate 112.47
    DMAc 316.53
    2-ethoxyethanol 51.55
    isopentanol 25.23
    n-heptane 50.8
    ethyl formate 94.62
    1,2-dichloroethane 285.82
    n-hexanol 55.22
    2-methoxyethanol 67.33
    isobutyl acetate 126.12
    tetrachloromethane 80.74
    n-pentyl acetate 151.62
    transcutol 139.99
    n-heptanol 49.78
    ethylbenzene 123.4
    MIBK 106.57
    2-propoxyethanol 90.45
    tert-butanol 30.04
    MTBE 58.39
    2-butoxyethanol 69.4
    propionic acid 38.74
    o-xylene 112.32
    formic acid 3.6
    diethyl ether 88.98
    m-xylene 114.87
    p-xylene 154.99
    chlorobenzene 179.85
    dimethyl carbonate 144.35
    n-octane 39.07
    formamide 17.47
    cyclopentanone 483.33
    2-pentanone 151.87
    anisole 164.87
    cyclopentyl methyl ether 201.3
    gamma-butyrolactone 426.04
    1-methoxy-2-propanol 57.18
    pyridine 239.51
    3-pentanone 157.48
    furfural 288.04
    n-dodecane 28.38
    diethylene glycol 59.02
    diisopropyl ether 50.58
    tert-amyl alcohol 28.1
    acetylacetone 255.98
    n-hexadecane 33.09
    acetophenone 188.68
    methyl propionate 142.64
    isopentyl acetate 155.29
    trichloroethylene 450.76
    n-nonanol 62.94
    cyclohexanol 52.06
    benzyl alcohol 77.26
    2-ethylhexanol 66.83
    isooctanol 47.02
    dipropyl ether 148.19
    1,2-dichlorobenzene 194.08
    ethyl lactate 58.84
    propylene carbonate 233.99
    n-methylformamide 98.12
    2-pentanol 22.62
    n-pentane 19.27
    1-propoxy-2-propanol 80.08
    1-methoxy-2-propyl acetate 167.53
    2-(2-methoxypropoxy) propanol 81.3
    mesitylene 87.41
    ε-caprolactone 262.02
    p-cymene 96.35
    epichlorohydrin 323.26
    1,1,1-trichloroethane 220.8
    2-aminoethanol 14.18
    morpholine-4-carbaldehyde 376.97
    sulfolane 456.07
    2,2,4-trimethylpentane 11.54
    2-methyltetrahydrofuran 213.28
    n-hexyl acetate 181.78
    isooctane 11.65
    2-(2-butoxyethoxy)ethanol 93.92
    sec-butyl acetate 104.55
    tert-butyl acetate 125.7
    decalin 39.91
    glycerin 17.07
    diglyme 229.58
    acrylic acid 37.73
    isopropyl myristate 93.1
    n-butyric acid 58.16
    acetyl acetate 123.04
    di(2-ethylhexyl) phthalate 67.57
    ethyl propionate 141.58
    nitromethane 110.88
    1,2-diethoxyethane 167.61
    benzonitrile 135.66
    trioctyl phosphate 59.42
    1-bromopropane 125.99
    gamma-valerolactone 424.92
    n-decanol 53.57
    triethyl phosphate 84.52
    4-methyl-2-pentanol 19.8
    propionitrile 55.53
    vinylene carbonate 232.15
    1,1,2-trichlorotrifluoroethane 129.0
    DMS 195.63
    cumene 87.27
    2-octanol 50.43
    2-hexanone 150.12
    octyl acetate 103.53
    limonene 118.24
    1,2-dimethoxyethane 213.83
    ethyl orthosilicate 74.17
    tributyl phosphate 67.89
    diacetone alcohol 88.68
    N,N-dimethylaniline 140.81
    acrylonitrile 76.86
    aniline 81.97
    1,3-propanediol 22.38
    bromobenzene 231.32
    dibromomethane 223.9
    1,1,2,2-tetrachloroethane 297.86
    2-methyl-cyclohexyl acetate 138.58
    tetrabutyl urea 116.71
    diisobutyl methanol 52.13
    2-phenylethanol 102.13
    styrene 136.82
    dioctyl adipate 114.26
    dimethyl sulfate 238.46
    ethyl butyrate 169.24
    methyl lactate 61.54
    butyl lactate 78.06
    diethyl carbonate 113.4
    propanediol butyl ether 52.24
    triethyl orthoformate 109.68
    p-tert-butyltoluene 86.51
    methyl 4-tert-butylbenzoate 136.78
    morpholine 189.19
    tert-butylamine 22.21
    n-dodecanol 46.75
    dimethoxymethane 253.21
    ethylene carbonate 195.87
    cyrene 121.91
    2-ethoxyethyl acetate 173.4
    2-ethylhexyl acetate 152.29
    1,2,4-trichlorobenzene 205.43
    4-methylpyridine 225.06
    dibutyl ether 133.38
    2,6-dimethyl-4-heptanol 52.13
    DEF 218.07
    dimethyl isosorbide 215.03
    tetrachloroethylene 229.75
    eugenol 117.8
    triacetin 163.78
    span 80 72.77
    1,4-butanediol 16.6
    1,1-dichloroethane 165.17
    2-methyl-1-pentanol 28.22
    methyl formate 113.67
    2-methyl-1-butanol 23.55
    n-decane 42.96
    butyronitrile 60.19
    3,7-dimethyl-1-octanol 54.73
    1-chlorooctane 98.64
    1-chlorotetradecane 49.21
    n-nonane 44.42
    undecane 34.12
    tert-butylcyclohexane 31.97
    cyclooctane 33.65
    cyclopentanol 64.21
    tetrahydropyran 200.88
    tert-amyl methyl ether 60.28
    2,5,8-trioxanonane 160.64
    1-hexene 62.06
    2-isopropoxyethanol 51.52
    2,2,2-trifluoroethanol 24.89
    methyl butyrate 183.17

    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