Ethyl 1H-pyrrole-2-carboxylate

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  • Identifiers

    CAS number
    2199-43-1

    Molecular formula
    C7H9NO2

    SMILES
    CCOC(=O)C1=CC=CN1

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 57.67%
    Floral 46.92%
    Grape 37.72%
    Nutty 31.07%
    Caramellic 31.04%
    Burnt 30.61%
    Herbal 29.8%
    Roasted 29.7%
    Sweet 27.54%
    Winey 25.97%

     

    Flavor
    Fruity 60.27%
    Grape 43.22%
    Bitter 41.82%
    Sweet 35.33%
    Strawberry 32.47%
    Floral 30.43%
    Wintergreen 29.89%
    Balsam 29.8%
    Powdery 27.55%
    Musty 24.79%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.5

    pKa est.
    7.1 (neutral)

    Molecular weight
    139.15 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    257°C

    Flash point

    • 129.25 ˚C est.

  • Synonyms

    • Ethyl 1H-pyrrole-2-carboxylate
    • 1H-Pyrrole-2-carboxylic acid, ethyl ester
    • RefChem:593392
    • 630-742-6
    • InChI=1/C7H9NO2/c1-2-10-7(9)6-4-3-5-8-6/h3-5,8H,2H2,1H
    • 2199-43-1
    • Ethyl pyrrole-2-carboxylate
    • Ethyl 2-pyrrolecarboxylate
    • Ethyl pyrrole-2-carbonate
    • MFCD00817049
    • 1H-pyrrole-2-carboxylic acid ethyl ester
    • ethylpyrrole-2-carboxylate
    • Pyrrole-2-carboxylic acid, ethyl ester
    • CHEMBL4175237
    • PYRROLE-2-CARBOXYLIC ACID ETHYL ESTER
    • NSC-81360
    • 2-(Ethoxycarbonyl)-1H-pyrrole
    • ethyl-1H-pyrrole-2-carboxylate
    • ethoxycarbonylpyrrole
    • 2-ethoxycarbonylpyrrole
    • 2-ethoxycarbonyl-pyrrole
    • ethyl pyrrole carboxylate
    • ethyl pyrrole 2-carboxylate
    • ethyl-pyrrole-2-carboxylate
    • 82UQX6WL9N
    • NCIOpen2_000674
    • SCHEMBL428389
    • SCHEMBL4881242
    • SCHEMBL8521340
    • DTXSID90292290
    • CHEBI:166576
    • Ethyl 1H-pyrrole-2-carboxylate #
    • NSC81360
    • BBL101270
    • BDBM50277521
    • SBB053894
    • STL555066
    • AKOS005070312
    • AC-1481
    • CS-W001038
    • SB40683
    • SY006751
    • DB-007509
    • E1030
    • Ethyl 1H-pyrrole-2-carboxylate, AldrichCPR
    • EN300-104007
    • 199E431
    • 3X-0740
    • F044380
    • Z292815334
    • 2199-43-1

  • Applications

    Ethyl 1H-pyrrole-2-carboxylate (CAS 2199-43-1) is primarily used as a versatile intermediate in pyrrole chemistry. It serves as a building block for the synthesis of pyrrole-containing heterocycles and is commonly employed as a precursor for pharmaceutical and agrochemical candidates. It also functions as a strategic precursor for functionalized pyrrole derivatives used in dyes and pigments, as well as in polymer chemistry where carboxylate-bearing monomers are designed for conductive or specialty polymers. In addition, it is valued as a tool for organic synthesis to access diverse pyrrole-based scaffolds and may find applications in coatings, inks, and advanced materials where pyrrole functionality provides advantages. Its exact applications depend on formulation goals and regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 342.46
    methanol 588.04
    isopropanol 199.95
    water 16.97
    ethyl acetate 81.69
    n-propanol 218.37
    acetone 193.91
    n-butanol 179.14
    acetonitrile 180.71
    DMF 691.31
    toluene 36.59
    isobutanol 145.51
    1,4-dioxane 150.5
    methyl acetate 118.3
    THF 185.05
    2-butanone 122.44
    n-pentanol 174.46
    sec-butanol 166.29
    n-hexane 7.24
    ethylene glycol 182.74
    NMP 346.83
    cyclohexane 10.78
    DMSO 626.44
    n-butyl acetate 81.97
    n-octanol 98.39
    chloroform 373.06
    n-propyl acetate 79.43
    acetic acid 362.52
    dichloromethane 514.44
    cyclohexanone 177.81
    propylene glycol 145.97
    isopropyl acetate 45.87
    DMAc 405.97
    2-ethoxyethanol 263.44
    isopentanol 127.37
    n-heptane 7.04
    ethyl formate 166.16
    1,2-dichloroethane 248.84
    n-hexanol 98.99
    2-methoxyethanol 385.3
    isobutyl acetate 44.77
    tetrachloromethane 34.87
    n-pentyl acetate 73.44
    transcutol 363.46
    n-heptanol 73.06
    ethylbenzene 39.12
    MIBK 56.65
    2-propoxyethanol 167.42
    tert-butanol 165.0
    MTBE 63.94
    2-butoxyethanol 131.07
    propionic acid 180.5
    o-xylene 40.21
    formic acid 266.94
    diethyl ether 58.34
    m-xylene 33.54
    p-xylene 58.23
    chlorobenzene 114.84
    dimethyl carbonate 70.66
    n-octane 6.05
    formamide 343.29
    cyclopentanone 189.12
    2-pentanone 86.15
    anisole 94.98
    cyclopentyl methyl ether 63.45
    gamma-butyrolactone 257.97
    1-methoxy-2-propanol 217.0
    pyridine 207.5
    3-pentanone 64.72
    furfural 345.46
    n-dodecane 8.48
    diethylene glycol 199.4
    diisopropyl ether 16.55
    tert-amyl alcohol 137.14
    acetylacetone 97.46
    n-hexadecane 9.18
    acetophenone 116.05
    methyl propionate 101.25
    isopentyl acetate 67.28
    trichloroethylene 436.37
    n-nonanol 80.54
    cyclohexanol 105.95
    benzyl alcohol 139.4
    2-ethylhexanol 61.34
    isooctanol 60.74
    dipropyl ether 40.26
    1,2-dichlorobenzene 127.61
    ethyl lactate 88.01
    propylene carbonate 161.75
    n-methylformamide 353.92
    2-pentanol 89.74
    n-pentane 8.15
    1-propoxy-2-propanol 115.57
    1-methoxy-2-propyl acetate 76.33
    2-(2-methoxypropoxy) propanol 131.97
    mesitylene 25.09
    ε-caprolactone 145.19
    p-cymene 31.32
    epichlorohydrin 258.49
    1,1,1-trichloroethane 109.49
    2-aminoethanol 230.32
    morpholine-4-carbaldehyde 292.23
    sulfolane 361.39
    2,2,4-trimethylpentane 6.97
    2-methyltetrahydrofuran 105.52
    n-hexyl acetate 117.48
    isooctane 4.95
    2-(2-butoxyethoxy)ethanol 180.61
    sec-butyl acetate 42.1
    tert-butyl acetate 48.78
    decalin 9.98
    glycerin 210.71
    diglyme 286.99
    acrylic acid 218.67
    isopropyl myristate 46.58
    n-butyric acid 183.86
    acetyl acetate 53.65
    di(2-ethylhexyl) phthalate 65.66
    ethyl propionate 72.47
    nitromethane 425.05
    1,2-diethoxyethane 94.39
    benzonitrile 179.97
    trioctyl phosphate 52.07
    1-bromopropane 106.19
    gamma-valerolactone 251.22
    n-decanol 62.93
    triethyl phosphate 45.71
    4-methyl-2-pentanol 52.82
    propionitrile 157.37
    vinylene carbonate 202.03
    1,1,2-trichlorotrifluoroethane 263.26
    DMS 80.87
    cumene 34.64
    2-octanol 59.51
    2-hexanone 78.59
    octyl acetate 68.36
    limonene 39.42
    1,2-dimethoxyethane 301.29
    ethyl orthosilicate 42.17
    tributyl phosphate 55.9
    diacetone alcohol 96.54
    N,N-dimethylaniline 87.0
    acrylonitrile 267.22
    aniline 95.56
    1,3-propanediol 244.77
    bromobenzene 106.48
    dibromomethane 282.11
    1,1,2,2-tetrachloroethane 304.19
    2-methyl-cyclohexyl acetate 63.19
    tetrabutyl urea 82.88
    diisobutyl methanol 36.4
    2-phenylethanol 96.57
    styrene 53.96
    dioctyl adipate 77.88
    dimethyl sulfate 133.97
    ethyl butyrate 70.32
    methyl lactate 114.14
    butyl lactate 89.39
    diethyl carbonate 60.71
    propanediol butyl ether 165.01
    triethyl orthoformate 53.31
    p-tert-butyltoluene 27.4
    methyl 4-tert-butylbenzoate 107.38
    morpholine 179.39
    tert-butylamine 100.59
    n-dodecanol 51.54
    dimethoxymethane 199.02
    ethylene carbonate 143.15
    cyrene 130.92
    2-ethoxyethyl acetate 91.37
    2-ethylhexyl acetate 50.49
    1,2,4-trichlorobenzene 141.49
    4-methylpyridine 176.61
    dibutyl ether 62.86
    2,6-dimethyl-4-heptanol 36.4
    DEF 162.68
    dimethyl isosorbide 149.42
    tetrachloroethylene 207.83
    eugenol 133.77
    triacetin 110.64
    span 80 114.97
    1,4-butanediol 165.26
    1,1-dichloroethane 169.52
    2-methyl-1-pentanol 125.44
    methyl formate 278.52
    2-methyl-1-butanol 127.41
    n-decane 11.5
    butyronitrile 163.38
    3,7-dimethyl-1-octanol 75.62
    1-chlorooctane 49.8
    1-chlorotetradecane 22.9
    n-nonane 10.39
    undecane 9.72
    tert-butylcyclohexane 8.97
    cyclooctane 4.13
    cyclopentanol 123.79
    tetrahydropyran 95.97
    tert-amyl methyl ether 56.13
    2,5,8-trioxanonane 218.86
    1-hexene 33.81
    2-isopropoxyethanol 144.16
    2,2,2-trifluoroethanol 119.46
    methyl butyrate 117.13

    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