Benzothiophene

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  • Identifiers

    CAS number
    95-15-8

    Molecular formula
    C8H6S

    SMILES
    C1=CC=C2C(=C1)C=CS2

    Safety labels

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Sulfurous 85.73%
    Burnt 70.17%
    Meaty 52.99%
    Pungent 51.97%
    Garlic 48.27%
    Earthy 45.62%
    Mushroom 45.01%
    Coffee 44.04%
    Alliaceous 43.85%
    Roasted 41.38%

     

    Flavor
    Fishy 39.32%
    Pungent 38.22%
    Rubber 37.45%
    Green 36.29%
    Nutty 35.65%
    Ethereal 35.21%
    Sulfurous 34.6%
    Onion 32.44%
    Gasoline 32.3%
    Roasted 32.27%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    6.62 (neutral)

    Molecular weight
    134.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    216°C

    Flash point

    • 62.68 ˚C est.

  • Synonyms

    • Benzo[b]thiophene
    • Thianaphthene
    • 1-Benzothiophene
    • 95-15-8
    • BENZOTHIOPHENE
    • Benzothiofuran
    • Thionaphthene
    • 1-Thiaindene
    • Thianaphtene
    • BENZO(B)THIOPHENE
    • Thianaphthen
    • Benzothiophen
    • 1-benzothiophen
    • Benzothiophene-5-D
    • 2,3-Benzothiophene
    • 11095-43-5
    • MFCD00005864
    • UNII-073790YQ2G
    • CHEBI:35858
    • EINECS 202-395-7
    • NSC 47196
    • NSC-47196
    • THIANAPHTHENE [MI]
    • CHEMBL87112
    • AI3-15523
    • 13730-27-3
    • DTXSID2052736
    • 073790YQ2G
    • Thianaftene
    • C8H6S
    • Thianapthene
    • 1Benzothiophene
    • 1Thiaindene
    • hydrobenzothiophene
    • 2,3Benzothiophene
    • benzo[b]-thiophene
    • MFCD31699976
    • Thianaphthene, 95%
    • Thianaphthene, 98%
    • SCHEMBL7023
    • BIDD:GT0845
    • DTXCID9031276
    • CHEBI:35857
    • CS-D1193
    • NSC47196
    • BDBM50167948
    • GEO-00284
    • STK053859
    • AKOS005258172
    • FT31672
    • PS-5775
    • SY246286
    • B0093
    • NS00020042
    • Benzo[b]thiophene;Benzothiophene;Thionaphthene
    • EN300-36787
    • A845195
    • Q419709
    • F0001-2267
    • Z370711590

  • Applications

    Benzothiophene (CAS 95-15-8) is primarily used as a synthetic building block in medicinal chemistry and related sectors, serving as an intermediate or scaffold in the preparation of pharmaceutical and agrochemical compounds. It is also used in materials science as a precursor for conjugated polymers and organic electronic materials, supporting applications in OLEDs, organic photovoltaics, and related devices. In addition, benzothiophene derivatives are studied as colorant precursors and functional components for specialty coatings and inks. In research and development, it is valued as a versatile heterocyclic building block for the synthesis of more complex compounds, enabling exploration of new chemistries across multiple industries.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 73.08
    methanol 75.89
    isopropanol 46.8
    water 0.26
    ethyl acetate 92.95
    n-propanol 69.48
    acetone 94.11
    n-butanol 68.62
    acetonitrile 42.94
    DMF 108.5
    toluene 75.53
    isobutanol 45.96
    1,4-dioxane 215.29
    methyl acetate 75.51
    THF 297.2
    2-butanone 92.24
    n-pentanol 76.01
    sec-butanol 55.73
    n-hexane 31.03
    ethylene glycol 17.54
    NMP 123.43
    cyclohexane 28.36
    DMSO 108.22
    n-butyl acetate 90.54
    n-octanol 36.62
    chloroform 171.54
    n-propyl acetate 87.67
    acetic acid 55.96
    dichloromethane 181.05
    cyclohexanone 135.18
    propylene glycol 18.6
    isopropyl acetate 70.07
    DMAc 88.19
    2-ethoxyethanol 123.41
    isopentanol 61.22
    n-heptane 28.44
    ethyl formate 56.23
    1,2-dichloroethane 136.68
    n-hexanol 70.3
    2-methoxyethanol 126.3
    isobutyl acetate 71.64
    tetrachloromethane 37.15
    n-pentyl acetate 65.45
    transcutol 508.28
    n-heptanol 37.67
    ethylbenzene 50.7
    MIBK 77.67
    2-propoxyethanol 131.72
    tert-butanol 49.56
    MTBE 72.85
    2-butoxyethanol 80.18
    propionic acid 43.35
    o-xylene 45.93
    formic acid 21.24
    diethyl ether 154.53
    m-xylene 49.06
    p-xylene 48.04
    chlorobenzene 74.98
    dimethyl carbonate 45.94
    n-octane 13.83
    formamide 43.72
    cyclopentanone 155.55
    2-pentanone 93.36
    anisole 123.76
    cyclopentyl methyl ether 136.59
    gamma-butyrolactone 138.76
    1-methoxy-2-propanol 100.36
    pyridine 153.68
    3-pentanone 81.65
    furfural 155.64
    n-dodecane 10.25
    diethylene glycol 82.52
    diisopropyl ether 57.62
    tert-amyl alcohol 53.54
    acetylacetone 112.53
    n-hexadecane 11.5
    acetophenone 96.52
    methyl propionate 71.82
    isopentyl acetate 85.26
    trichloroethylene 198.11
    n-nonanol 40.58
    cyclohexanol 59.08
    benzyl alcohol 71.39
    2-ethylhexanol 57.37
    isooctanol 37.05
    dipropyl ether 116.33
    1,2-dichlorobenzene 77.02
    ethyl lactate 41.13
    propylene carbonate 85.97
    n-methylformamide 59.77
    2-pentanol 56.91
    n-pentane 27.02
    1-propoxy-2-propanol 94.96
    1-methoxy-2-propyl acetate 111.01
    2-(2-methoxypropoxy) propanol 123.43
    mesitylene 36.4
    ε-caprolactone 125.56
    p-cymene 36.83
    epichlorohydrin 196.09
    1,1,1-trichloroethane 88.45
    2-aminoethanol 36.46
    morpholine-4-carbaldehyde 195.78
    sulfolane 150.6
    2,2,4-trimethylpentane 12.52
    2-methyltetrahydrofuran 183.31
    n-hexyl acetate 79.97
    isooctane 12.12
    2-(2-butoxyethoxy)ethanol 158.23
    sec-butyl acetate 73.92
    tert-butyl acetate 89.47
    decalin 22.43
    glycerin 32.26
    diglyme 270.1
    acrylic acid 39.62
    isopropyl myristate 56.5
    n-butyric acid 70.68
    acetyl acetate 65.29
    di(2-ethylhexyl) phthalate 45.27
    ethyl propionate 76.96
    nitromethane 87.74
    1,2-diethoxyethane 212.44
    benzonitrile 68.02
    trioctyl phosphate 31.29
    1-bromopropane 99.1
    gamma-valerolactone 212.05
    n-decanol 34.04
    triethyl phosphate 51.41
    4-methyl-2-pentanol 41.68
    propionitrile 52.41
    vinylene carbonate 85.74
    1,1,2-trichlorotrifluoroethane 101.0
    DMS 84.54
    cumene 39.94
    2-octanol 28.56
    2-hexanone 99.23
    octyl acetate 56.69
    limonene 51.31
    1,2-dimethoxyethane 208.19
    ethyl orthosilicate 54.08
    tributyl phosphate 40.49
    diacetone alcohol 88.48
    N,N-dimethylaniline 82.02
    acrylonitrile 54.94
    aniline 68.85
    1,3-propanediol 54.76
    bromobenzene 81.54
    dibromomethane 130.78
    1,1,2,2-tetrachloroethane 142.68
    2-methyl-cyclohexyl acetate 80.92
    tetrabutyl urea 55.07
    diisobutyl methanol 44.1
    2-phenylethanol 73.7
    styrene 64.51
    dioctyl adipate 74.05
    dimethyl sulfate 59.85
    ethyl butyrate 87.81
    methyl lactate 40.51
    butyl lactate 48.65
    diethyl carbonate 61.35
    propanediol butyl ether 58.07
    triethyl orthoformate 74.27
    p-tert-butyltoluene 36.86
    methyl 4-tert-butylbenzoate 80.23
    morpholine 189.47
    tert-butylamine 40.52
    n-dodecanol 30.25
    dimethoxymethane 143.87
    ethylene carbonate 67.76
    cyrene 100.08
    2-ethoxyethyl acetate 112.08
    2-ethylhexyl acetate 77.27
    1,2,4-trichlorobenzene 88.7
    4-methylpyridine 116.52
    dibutyl ether 92.0
    2,6-dimethyl-4-heptanol 44.1
    DEF 109.71
    dimethyl isosorbide 207.26
    tetrachloroethylene 103.87
    eugenol 93.63
    triacetin 96.87
    span 80 89.39
    1,4-butanediol 32.82
    1,1-dichloroethane 86.66
    2-methyl-1-pentanol 71.2
    methyl formate 44.87
    2-methyl-1-butanol 57.65
    n-decane 15.22
    butyronitrile 61.58
    3,7-dimethyl-1-octanol 48.81
    1-chlorooctane 39.65
    1-chlorotetradecane 23.34
    n-nonane 14.47
    undecane 12.03
    tert-butylcyclohexane 20.91
    cyclooctane 18.01
    cyclopentanol 58.88
    tetrahydropyran 181.83
    tert-amyl methyl ether 76.36
    2,5,8-trioxanonane 225.27
    1-hexene 74.28
    2-isopropoxyethanol 97.82
    2,2,2-trifluoroethanol 22.61
    methyl butyrate 89.71

    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