1-(5-Bromo-1H-pyrrol-2-yl)ethan-1-one

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  • Identifiers

    CAS number
    51333-64-3

    Molecular formula
    C6H6BrNO

    SMILES
    CC(=O)C1=CC=C(N1)Br

    Safety labels

  • Odor profile

    Fragrance
    Roasted 60.94%
    Meaty 47.15%
    Nutty 45.32%
    Burnt 41.24%
    Popcorn 38.99%
    Cooked 33.17%
    Odorless 32.08%
    Hazelnut 31.8%
    Savory 29.99%
    Coffee 27.67%

     

    Flavor
    Nutty 45.95%
    Bitter 37.76%
    Popcorn 35.87%
    Odorless 35.19%
    Roasted 34.48%
    Roast 31.37%
    Mild 29.17%
    Corn 27.58%
    Chip 26.73%
    Cooked 25.73%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    6.31 (neutral)

    Molecular weight
    188.02 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    276°C

    Flash point

    • 137.03 ˚C est.

  • Synonyms

    • 1-(5-Bromo-1H-pyrrol-2-yl)ethan-1-one
    • DTXSID60570138
    • RefChem:225664
    • DTXCID00520910
    • 51333-64-3
    • 1-(5-Bromo-1H-pyrrol-2-yl)ethanone
    • 82678-01-1
    • 2-Acetyl-5-brompyrrol
    • SCHEMBL428172
    • MFCD24551421
    • CS-36212
    • DB-372968
    • C90268
    • 82678-01-1

  • Applications

    1-(5-Bromo-1H-pyrrol-2-yl)ethan-1-one, CAS 51333-64-3, is an organic intermediate used as a building block for heteroaryl pyrrole-containing compounds. In industrial practice, it is commonly considered an intermediate in the synthesis of pharmaceuticals and agrochemicals. It is also regarded as a precursor for synthetic routes in the field of polymers and organic materials, particularly for pyrrole-containing systems used in electronics and organic semiconductors. Additionally, it can serve as an intermediate for products in inks and coatings or related coating applications.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 65.06
    methanol 69.25
    isopropanol 64.75
    water 5.22
    ethyl acetate 63.35
    n-propanol 64.9
    acetone 171.16
    n-butanol 64.24
    acetonitrile 65.94
    DMF 290.85
    toluene 28.35
    isobutanol 55.92
    1,4-dioxane 162.38
    methyl acetate 111.59
    THF 201.64
    2-butanone 138.32
    n-pentanol 59.29
    sec-butanol 72.26
    n-hexane 3.81
    ethylene glycol 36.63
    NMP 260.63
    cyclohexane 3.63
    DMSO 214.27
    n-butyl acetate 44.51
    n-octanol 34.73
    chloroform 66.98
    n-propyl acetate 58.01
    acetic acid 63.18
    dichloromethane 67.8
    cyclohexanone 119.37
    propylene glycol 37.39
    isopropyl acetate 43.13
    DMAc 406.55
    2-ethoxyethanol 131.58
    isopentanol 57.87
    n-heptane 4.86
    ethyl formate 59.77
    1,2-dichloroethane 50.77
    n-hexanol 44.61
    2-methoxyethanol 152.75
    isobutyl acetate 43.62
    tetrachloromethane 11.51
    n-pentyl acetate 43.2
    transcutol 182.5
    n-heptanol 34.2
    ethylbenzene 21.98
    MIBK 58.49
    2-propoxyethanol 99.01
    tert-butanol 76.2
    MTBE 82.17
    2-butoxyethanol 74.03
    propionic acid 51.06
    o-xylene 28.69
    formic acid 43.5
    diethyl ether 64.23
    m-xylene 23.04
    p-xylene 32.48
    chlorobenzene 34.27
    dimethyl carbonate 47.78
    n-octane 3.5
    formamide 76.75
    cyclopentanone 164.61
    2-pentanone 87.09
    anisole 76.69
    cyclopentyl methyl ether 79.54
    gamma-butyrolactone 136.25
    1-methoxy-2-propanol 112.92
    pyridine 94.69
    3-pentanone 79.45
    furfural 141.28
    n-dodecane 4.06
    diethylene glycol 99.3
    diisopropyl ether 20.91
    tert-amyl alcohol 76.77
    acetylacetone 93.17
    n-hexadecane 4.48
    acetophenone 77.85
    methyl propionate 71.47
    isopentyl acetate 45.74
    trichloroethylene 85.75
    n-nonanol 33.81
    cyclohexanol 58.37
    benzyl alcohol 69.53
    2-ethylhexanol 32.37
    isooctanol 31.85
    dipropyl ether 32.95
    1,2-dichlorobenzene 33.05
    ethyl lactate 43.28
    propylene carbonate 69.47
    n-methylformamide 87.85
    2-pentanol 50.57
    n-pentane 4.66
    1-propoxy-2-propanol 66.4
    1-methoxy-2-propyl acetate 60.63
    2-(2-methoxypropoxy) propanol 77.31
    mesitylene 14.47
    ε-caprolactone 94.72
    p-cymene 17.62
    epichlorohydrin 135.96
    1,1,1-trichloroethane 40.49
    2-aminoethanol 52.1
    morpholine-4-carbaldehyde 238.42
    sulfolane 157.05
    2,2,4-trimethylpentane 4.71
    2-methyltetrahydrofuran 130.53
    n-hexyl acetate 50.26
    isooctane 3.02
    2-(2-butoxyethoxy)ethanol 90.69
    sec-butyl acetate 42.11
    tert-butyl acetate 46.89
    decalin 4.64
    glycerin 59.29
    diglyme 152.28
    acrylic acid 51.14
    isopropyl myristate 28.16
    n-butyric acid 50.81
    acetyl acetate 39.39
    di(2-ethylhexyl) phthalate 34.76
    ethyl propionate 48.24
    nitromethane 132.86
    1,2-diethoxyethane 73.72
    benzonitrile 58.53
    trioctyl phosphate 24.73
    1-bromopropane 31.62
    gamma-valerolactone 200.42
    n-decanol 28.5
    triethyl phosphate 29.77
    4-methyl-2-pentanol 34.27
    propionitrile 53.81
    vinylene carbonate 66.25
    1,1,2-trichlorotrifluoroethane 98.0
    DMS 49.7
    cumene 18.72
    2-octanol 29.14
    2-hexanone 79.32
    octyl acetate 35.28
    limonene 25.11
    1,2-dimethoxyethane 191.56
    ethyl orthosilicate 29.05
    tributyl phosphate 27.03
    diacetone alcohol 75.38
    N,N-dimethylaniline 65.28
    acrylonitrile 63.55
    aniline 53.42
    1,3-propanediol 69.99
    bromobenzene 25.82
    dibromomethane 38.61
    1,1,2,2-tetrachloroethane 69.78
    2-methyl-cyclohexyl acetate 42.27
    tetrabutyl urea 40.95
    diisobutyl methanol 22.32
    2-phenylethanol 53.02
    styrene 26.75
    dioctyl adipate 39.14
    dimethyl sulfate 83.97
    ethyl butyrate 40.06
    methyl lactate 49.71
    butyl lactate 41.64
    diethyl carbonate 31.57
    propanediol butyl ether 68.99
    triethyl orthoformate 35.79
    p-tert-butyltoluene 17.18
    methyl 4-tert-butylbenzoate 59.67
    morpholine 159.9
    tert-butylamine 44.97
    n-dodecanol 23.71
    dimethoxymethane 141.08
    ethylene carbonate 53.39
    cyrene 99.18
    2-ethoxyethyl acetate 64.54
    2-ethylhexyl acetate 38.58
    1,2,4-trichlorobenzene 44.82
    4-methylpyridine 102.72
    dibutyl ether 35.47
    2,6-dimethyl-4-heptanol 22.32
    DEF 110.54
    dimethyl isosorbide 104.96
    tetrachloroethylene 42.73
    eugenol 71.58
    triacetin 62.26
    span 80 57.81
    1,4-butanediol 49.29
    1,1-dichloroethane 49.14
    2-methyl-1-pentanol 58.4
    methyl formate 84.8
    2-methyl-1-butanol 59.69
    n-decane 5.81
    butyronitrile 53.34
    3,7-dimethyl-1-octanol 35.65
    1-chlorooctane 19.75
    1-chlorotetradecane 10.62
    n-nonane 5.14
    undecane 4.74
    tert-butylcyclohexane 4.97
    cyclooctane 1.95
    cyclopentanol 70.13
    tetrahydropyran 100.4
    tert-amyl methyl ether 69.19
    2,5,8-trioxanonane 117.34
    1-hexene 17.67
    2-isopropoxyethanol 95.24
    2,2,2-trifluoroethanol 46.42
    methyl butyrate 66.49

    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