2-Methylbenzo(b)thiophene

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  • Identifiers

    CAS number
    1195-14-8

    Molecular formula
    C9H8S

    SMILES
    CC1=CC2=CC=CC=C2S1

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 69.03%
    Burnt 57.33%
    Roasted 52.95%
    Meaty 52.35%
    Fruity 42.84%
    Woody 42.49%
    Coffee 40.75%
    Floral 39.75%
    Phenolic 34.26%
    Pungent 33.98%

     

    Flavor
    Nutty 42.52%
    Coffee 40.49%
    Roasted 38.69%
    Rubber 32.77%
    Phenolic 31.81%
    Sulfury 29.56%
    Tobacco 29.14%
    Meaty 29.02%
    Burnt 28.19%
    Plastic 28.12%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    6.74 (neutral)

    Molecular weight
    148.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    239°C

    Flash point

    • 73.06 ˚C est.

  • Synonyms

    • 2-Methylbenzo[b]thiophene
    • 1195-14-8
    • 2-Methylthianaphthene
    • 2-Methyl-1-benzothiophene
    • 2-Methylbenzothiophene
    • 2-Methylbenzo(b)thiophene
    • Benzothiophene, 2-methyl
    • EINECS 214-792-2
    • NSC 18869
    • DTXSID80152470
    • RefChem:88260
    • DTXCID1074961
    • Benzo(b)thiophene, 2-methyl-(8CI)
    • Benzo(b)thiophene, 2-methyl-(8CI)(9CI)
    • 214-792-2
    • BLZKSRBAQDZAIX-UHFFFAOYSA-N
    • InChI=1/C9H8S/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6H,1H
    • Benzo[b]thiophene, 2-methyl-
    • 2-Methyl-1-thiaindene
    • 2-Methylthioindene
    • MFCD00216250
    • Benzo(b)thiophene, 2-methyl-
    • 6MH2BG9KVQ
    • Benzo[b]thiophene,2-methyl-
    • NSC-18869
    • F9995-0018
    • NSC18869
    • UNII-6MH2BG9KVQ
    • 2-methyl-benzo[b]thiophene
    • SCHEMBL12417
    • 2-Methylthianaphthene, 97%
    • 2-Methyl-1-benzothiophene #
    • BIDD:GT0298
    • SCHEMBL188593
    • orb3029575
    • SCHEMBL1568024
    • SCHEMBL2775439
    • SCHEMBL3482844
    • SCHEMBL3483070
    • SCHEMBL4805256
    • SCHEMBL9541801
    • SCHEMBL17044143
    • SMSSF-0617185
    • GEO-01755
    • AKOS000281678
    • CS-W021725
    • DS-4931
    • MSK167790-1000T
    • SY029087
    • DB-041474
    • M1429
    • NS00042419
    • EN300-100278
    • F013664
    • 2-Methylbenzo[b]thiophene Solution in Toluene, 1000ug/mL
    • 2-Methyl-1-benzothiophene; 2-Methylbenzothiophene; 2-Methylthianaphthene; NSC 18869
    • 1195-14-8

  • Applications

    2-Methylbenzo(b)thiophene (CAS 1195-14-8) serves as a versatile building block in several industrial sectors: it is commonly used as an intermediate in the synthesis of pharmaceutical and agrochemical compounds; it is employed as a key precursor for organic electronic materials, including conjugated polymers and components for OLEDs and OTFTs; it is utilized in dye and pigment chemistry as a structural unit in specialty dyes and pigments; it can function as a specialty monomer or comonomer in coatings and ink formulations; and it supports polymer science efforts to develop functional materials.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 138.66
    methanol 111.63
    isopropanol 124.89
    water 0.59
    ethyl acetate 348.29
    n-propanol 139.25
    acetone 472.48
    n-butanol 161.14
    acetonitrile 190.7
    DMF 496.24
    toluene 276.14
    isobutanol 117.23
    1,4-dioxane 924.17
    methyl acetate 331.24
    THF 1011.6
    2-butanone 374.88
    n-pentanol 153.52
    sec-butanol 131.58
    n-hexane 95.1
    ethylene glycol 43.62
    NMP 474.65
    cyclohexane 97.63
    DMSO 373.12
    n-butyl acetate 337.05
    n-octanol 174.21
    chloroform 513.1
    n-propyl acetate 286.1
    acetic acid 113.78
    dichloromethane 508.13
    cyclohexanone 565.66
    propylene glycol 52.65
    isopropyl acetate 268.15
    DMAc 353.31
    2-ethoxyethanol 266.31
    isopentanol 153.45
    n-heptane 96.63
    ethyl formate 169.76
    1,2-dichloroethane 392.57
    n-hexanol 271.58
    2-methoxyethanol 325.33
    isobutyl acetate 240.57
    tetrachloromethane 131.03
    n-pentyl acetate 241.19
    transcutol 668.06
    n-heptanol 151.58
    ethylbenzene 184.3
    MIBK 281.19
    2-propoxyethanol 473.47
    tert-butanol 165.99
    MTBE 282.8
    2-butoxyethanol 259.5
    propionic acid 120.01
    o-xylene 171.11
    formic acid 24.62
    diethyl ether 387.38
    m-xylene 213.53
    p-xylene 203.22
    chlorobenzene 268.98
    dimethyl carbonate 216.0
    n-octane 57.46
    formamide 50.65
    cyclopentanone 683.1
    2-pentanone 377.3
    anisole 397.7
    cyclopentyl methyl ether 513.24
    gamma-butyrolactone 599.13
    1-methoxy-2-propanol 297.65
    pyridine 413.31
    3-pentanone 317.3
    furfural 442.16
    n-dodecane 43.5
    diethylene glycol 301.08
    diisopropyl ether 181.93
    tert-amyl alcohol 164.41
    acetylacetone 468.19
    n-hexadecane 50.06
    acetophenone 297.93
    methyl propionate 300.96
    isopentyl acetate 296.77
    trichloroethylene 585.04
    n-nonanol 159.67
    cyclohexanol 197.27
    benzyl alcohol 210.98
    2-ethylhexanol 197.4
    isooctanol 133.71
    dipropyl ether 327.65
    1,2-dichlorobenzene 241.26
    ethyl lactate 136.88
    propylene carbonate 334.6
    n-methylformamide 155.04
    2-pentanol 146.8
    n-pentane 65.65
    1-propoxy-2-propanol 316.44
    1-methoxy-2-propyl acetate 351.68
    2-(2-methoxypropoxy) propanol 256.71
    mesitylene 156.67
    ε-caprolactone 448.08
    p-cymene 127.67
    epichlorohydrin 670.84
    1,1,1-trichloroethane 375.27
    2-aminoethanol 70.46
    morpholine-4-carbaldehyde 669.77
    sulfolane 578.69
    2,2,4-trimethylpentane 43.36
    2-methyltetrahydrofuran 649.24
    n-hexyl acetate 339.52
    isooctane 42.69
    2-(2-butoxyethoxy)ethanol 351.51
    sec-butyl acetate 224.71
    tert-butyl acetate 304.5
    decalin 79.01
    glycerin 88.11
    diglyme 576.98
    acrylic acid 106.48
    isopropyl myristate 180.94
    n-butyric acid 189.3
    acetyl acetate 245.18
    di(2-ethylhexyl) phthalate 129.98
    ethyl propionate 267.43
    nitromethane 266.1
    1,2-diethoxyethane 416.59
    benzonitrile 228.44
    trioctyl phosphate 107.79
    1-bromopropane 268.52
    gamma-valerolactone 738.21
    n-decanol 133.3
    triethyl phosphate 146.76
    4-methyl-2-pentanol 119.37
    propionitrile 177.87
    vinylene carbonate 297.28
    1,1,2-trichlorotrifluoroethane 270.8
    DMS 312.98
    cumene 137.28
    2-octanol 131.1
    2-hexanone 324.17
    octyl acetate 201.33
    limonene 189.43
    1,2-dimethoxyethane 573.88
    ethyl orthosilicate 143.92
    tributyl phosphate 124.44
    diacetone alcohol 285.85
    N,N-dimethylaniline 242.16
    acrylonitrile 191.7
    aniline 217.44
    1,3-propanediol 127.57
    bromobenzene 309.13
    dibromomethane 358.55
    1,1,2,2-tetrachloroethane 414.81
    2-methyl-cyclohexyl acetate 229.51
    tetrabutyl urea 162.49
    diisobutyl methanol 132.93
    2-phenylethanol 270.84
    styrene 218.55
    dioctyl adipate 197.21
    dimethyl sulfate 281.03
    ethyl butyrate 265.47
    methyl lactate 148.51
    butyl lactate 154.36
    diethyl carbonate 172.32
    propanediol butyl ether 197.44
    triethyl orthoformate 191.11
    p-tert-butyltoluene 135.47
    methyl 4-tert-butylbenzoate 245.38
    morpholine 657.43
    tert-butylamine 127.18
    n-dodecanol 113.98
    dimethoxymethane 529.06
    ethylene carbonate 267.76
    cyrene 274.27
    2-ethoxyethyl acetate 317.43
    2-ethylhexyl acetate 258.71
    1,2,4-trichlorobenzene 283.07
    4-methylpyridine 405.61
    dibutyl ether 271.21
    2,6-dimethyl-4-heptanol 132.93
    DEF 357.72
    dimethyl isosorbide 452.27
    tetrachloroethylene 281.3
    eugenol 254.83
    triacetin 266.09
    span 80 227.24
    1,4-butanediol 83.67
    1,1-dichloroethane 353.43
    2-methyl-1-pentanol 156.9
    methyl formate 172.24
    2-methyl-1-butanol 143.96
    n-decane 68.19
    butyronitrile 203.97
    3,7-dimethyl-1-octanol 172.06
    1-chlorooctane 180.66
    1-chlorotetradecane 90.36
    n-nonane 72.32
    undecane 52.68
    tert-butylcyclohexane 79.33
    cyclooctane 61.2
    cyclopentanol 207.78
    tetrahydropyran 655.43
    tert-amyl methyl ether 249.46
    2,5,8-trioxanonane 418.45
    1-hexene 201.03
    2-isopropoxyethanol 243.76
    2,2,2-trifluoroethanol 65.4
    methyl butyrate 307.14

    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