2-Thiophenecarbonitrile

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  • Identifiers

    CAS number
    1003-31-2

    Molecular formula
    C5H3NS

    SMILES
    C1=CSC(=C1)C#N

    Safety labels

    Flammable
    Flammable

    Corrosive
    Corrosive

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 58.43%
    Meaty 39.62%
    Burnt 36.44%
    Roasted 36.19%
    Garlic 32.24%
    Onion 30.69%
    Nutty 29.15%
    Pungent 29.11%
    Coffee 28.51%
    Alliaceous 28.43%

     

    Flavor
    Nutty 42.84%
    Roasted 41.29%
    Bitter 37.15%
    Sulfur 30.91%
    Cooked 30.21%
    Roast 28.87%
    Coffee 28.22%
    Sulfury 26.41%
    Popcorn 25.54%
    Meaty 24.85%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.3

    pKa est.
    4.8 (weak acid)

    Molecular weight
    109.15 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    201°C

    Flash point

    • 57.02 ˚C est.

  • Synonyms

    • 2-Thiophenecarbonitrile
    • Thiophene-2-carbonitrile
    • 2-Thenylcyanide
    • EINECS 213-706-0
    • CUPOOAWTRIURFT-UHFFFAOYSA-
    • DTXSID10143114
    • RefChem:89464
    • DTXCID9065605
    • 213-706-0
    • CUPOOAWTRIURFT-UHFFFAOYSA-N
    • InChI=1/C5H3NS/c6-4-5-2-1-3-7-5/h1-3H
    • 1003-31-2
    • 2-Cyanothiophene
    • MFCD00005416
    • 2-Thiophene carbonitrile
    • Thiophenecarbonitrile
    • 2-thenonitrile
    • 2-thiophenenitrile
    • 2-cyano-thiophene
    • 2-Thiophenonitrile
    • 2-thiophencarbonitrile
    • thiopene-2-carbonitrile
    • SCHEMBL12605
    • BIDD:GT0001
    • SCHEMBL126031
    • SCHEMBL127953
    • SCHEMBL129238
    • 2-Thiophenecarbonitrile, 99%
    • SCHEMBL2171239
    • CHEMBL2229531
    • HMS1788B13
    • SBB055745
    • STL299669
    • AKOS000121546
    • CS-W004699
    • PS-9266
    • NS00043134
    • T2121
    • EN300-17512
    • A800100
    • F008056
    • Z56946090
    • F1967-1444
    • 1003-31-2

  • Applications

    2-Thiophenecarbonitrile (CAS 1003-31-2) is primarily used as an organic building block and synthesis intermediate. In industry, it serves as a precursor for heteroaryl compounds in pharmaceutical and agrochemical development; it is also utilized in the synthesis of specialty dyes and pigments. In polymer and materials chemistry it acts as a building block for conjugated polymers and related materials for organic electronics and optoelectronic applications, as well as a functional monomer or crosslinking partner in coatings, adhesives, and advanced resin systems. Depending on the formulation, it may be used in other specialized applications as a reactive intermediate, subject to local regulations and handling requirements.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 71.29
    methanol 87.16
    isopropanol 51.04
    water 5.18
    ethyl acetate 124.63
    n-propanol 59.11
    acetone 279.08
    n-butanol 49.38
    acetonitrile 148.92
    DMF 495.03
    toluene 37.27
    isobutanol 43.58
    1,4-dioxane 193.15
    methyl acetate 182.99
    THF 247.09
    2-butanone 189.63
    n-pentanol 53.02
    sec-butanol 50.47
    n-hexane 6.3
    ethylene glycol 66.4
    NMP 452.49
    cyclohexane 12.02
    DMSO 392.87
    n-butyl acetate 113.02
    n-octanol 61.14
    chloroform 271.09
    n-propyl acetate 133.59
    acetic acid 241.13
    dichloromethane 202.54
    cyclohexanone 271.06
    propylene glycol 58.53
    isopropyl acetate 80.58
    DMAc 299.53
    2-ethoxyethanol 120.46
    isopentanol 44.87
    n-heptane 10.88
    ethyl formate 114.12
    1,2-dichloroethane 154.15
    n-hexanol 58.59
    2-methoxyethanol 161.01
    isobutyl acetate 85.3
    tetrachloromethane 37.08
    n-pentyl acetate 92.21
    transcutol 523.49
    n-heptanol 49.5
    ethylbenzene 32.37
    MIBK 87.0
    2-propoxyethanol 120.7
    tert-butanol 64.22
    MTBE 55.36
    2-butoxyethanol 103.47
    propionic acid 140.98
    o-xylene 35.71
    formic acid 119.25
    diethyl ether 64.42
    m-xylene 33.14
    p-xylene 51.28
    chlorobenzene 129.63
    dimethyl carbonate 116.81
    n-octane 6.31
    formamide 200.88
    cyclopentanone 349.64
    2-pentanone 135.34
    anisole 122.19
    cyclopentyl methyl ether 106.71
    gamma-butyrolactone 372.64
    1-methoxy-2-propanol 130.98
    pyridine 224.2
    3-pentanone 119.35
    furfural 429.04
    n-dodecane 7.35
    diethylene glycol 145.99
    diisopropyl ether 28.27
    tert-amyl alcohol 56.4
    acetylacetone 222.9
    n-hexadecane 8.29
    acetophenone 156.0
    methyl propionate 131.75
    isopentyl acetate 92.24
    trichloroethylene 401.28
    n-nonanol 54.37
    cyclohexanol 65.76
    benzyl alcohol 95.95
    2-ethylhexanol 48.72
    isooctanol 44.58
    dipropyl ether 61.5
    1,2-dichlorobenzene 138.22
    ethyl lactate 87.35
    propylene carbonate 219.52
    n-methylformamide 221.56
    2-pentanol 42.41
    n-pentane 6.02
    1-propoxy-2-propanol 98.86
    1-methoxy-2-propyl acetate 121.96
    2-(2-methoxypropoxy) propanol 132.06
    mesitylene 26.2
    ε-caprolactone 201.54
    p-cymene 33.41
    epichlorohydrin 274.94
    1,1,1-trichloroethane 149.42
    2-aminoethanol 75.04
    morpholine-4-carbaldehyde 364.97
    sulfolane 449.21
    2,2,4-trimethylpentane 6.05
    2-methyltetrahydrofuran 149.52
    n-hexyl acetate 131.81
    isooctane 5.58
    2-(2-butoxyethoxy)ethanol 174.75
    sec-butyl acetate 81.67
    tert-butyl acetate 94.87
    decalin 10.47
    glycerin 115.61
    diglyme 342.86
    acrylic acid 184.33
    isopropyl myristate 59.13
    n-butyric acid 115.67
    acetyl acetate 120.22
    di(2-ethylhexyl) phthalate 61.43
    ethyl propionate 102.38
    nitromethane 513.07
    1,2-diethoxyethane 135.06
    benzonitrile 156.58
    trioctyl phosphate 46.35
    1-bromopropane 56.43
    gamma-valerolactone 405.66
    n-decanol 42.87
    triethyl phosphate 58.89
    4-methyl-2-pentanol 33.55
    propionitrile 97.18
    vinylene carbonate 241.98
    1,1,2-trichlorotrifluoroethane 296.72
    DMS 152.11
    cumene 29.23
    2-octanol 42.18
    2-hexanone 137.87
    octyl acetate 73.87
    limonene 47.31
    1,2-dimethoxyethane 203.06
    ethyl orthosilicate 51.33
    tributyl phosphate 56.69
    diacetone alcohol 122.1
    N,N-dimethylaniline 87.12
    acrylonitrile 160.98
    aniline 85.5
    1,3-propanediol 76.67
    bromobenzene 112.72
    dibromomethane 115.61
    1,1,2,2-tetrachloroethane 283.8
    2-methyl-cyclohexyl acetate 89.36
    tetrabutyl urea 78.95
    diisobutyl methanol 35.98
    2-phenylethanol 91.68
    styrene 48.84
    dioctyl adipate 95.84
    dimethyl sulfate 206.15
    ethyl butyrate 91.25
    methyl lactate 119.63
    butyl lactate 86.73
    diethyl carbonate 72.55
    propanediol butyl ether 131.46
    triethyl orthoformate 70.12
    p-tert-butyltoluene 32.43
    methyl 4-tert-butylbenzoate 126.14
    morpholine 198.45
    tert-butylamine 39.48
    n-dodecanol 35.47
    dimethoxymethane 173.04
    ethylene carbonate 169.97
    cyrene 159.75
    2-ethoxyethyl acetate 139.36
    2-ethylhexyl acetate 77.69
    1,2,4-trichlorobenzene 171.93
    4-methylpyridine 168.58
    dibutyl ether 69.66
    2,6-dimethyl-4-heptanol 35.98
    DEF 163.63
    dimethyl isosorbide 200.29
    tetrachloroethylene 184.71
    eugenol 141.02
    triacetin 191.84
    span 80 119.77
    1,4-butanediol 52.51
    1,1-dichloroethane 131.67
    2-methyl-1-pentanol 47.79
    methyl formate 195.04
    2-methyl-1-butanol 42.97
    n-decane 10.61
    butyronitrile 80.14
    3,7-dimethyl-1-octanol 53.78
    1-chlorooctane 42.42
    1-chlorotetradecane 20.59
    n-nonane 9.85
    undecane 8.62
    tert-butylcyclohexane 9.58
    cyclooctane 4.89
    cyclopentanol 88.56
    tetrahydropyran 138.09
    tert-amyl methyl ether 51.26
    2,5,8-trioxanonane 247.18
    1-hexene 25.5
    2-isopropoxyethanol 98.65
    2,2,2-trifluoroethanol 141.58
    methyl butyrate 141.26

    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