1-Bromo-3-iodoacetone

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  • Identifiers

    CAS number
    59227-98-4

    Molecular formula
    C3H4BrIO

    SMILES
    C(C(=O)CI)Br

    Safety labels

  • Odor profile

    Fragrance
    Sweet 39.53%
    Odorless 32.8%
    Fishy 32.4%
    Buttery 26.27%
    Savory 25.12%
    Meaty 23.99%
    Nutty 22.51%
    Caramellic 21.26%
    Roasted 20.25%
    Popcorn 19.88%

     

    Flavor
    Odorless 39.88%
    Roasted 30.62%
    Cooked 28.48%
    Sulfury 25.64%
    Sulfurous 23.29%
    Mild 21.16%
    Taco 19.98%
    Roasted peanuts 19.93%
    Mousy 19.73%
    Matches 19.47%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.4

    pKa est.
    4.8 (weak acid)

    Molecular weight
    262.87 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    236°C

    Flash point

    • 82.01 ˚C est.

  • Synonyms

    • 1-bromo-3-iodoacetone
    • 1-BROMO-3-IODOPROPAN-2-ONE
    • 1-Bromo-3-iodo-2-propanone
    • SCHEMBL31539513
    • CHEBI:179069
    • DTXSID001311165
    • 59227-98-4
    • 59227-98-4

  • Applications

    1-Bromo-3-iodoacetone (CAS 59227-98-4) is a specialized organic building block commonly used as a reagent to install haloacetyl functionality in molecules during synthetic work, and serves as an intermediate in the development and manufacture of pharmaceuticals and agrochemicals. It also acts as a precursor for the preparation of heterocycles and various cross-coupling-type transformations in organic synthesis. In materials and coatings contexts, it can function as a functionalized precursor for polymers and resin systems by introducing haloacetyl groups. Additionally, it is used in research and process development to explore new synthetic routes for complex intermediates and to generate halomethyl ketone–based building blocks for further transformations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 84.63
    methanol 88.53
    isopropanol 74.71
    water 5.43
    ethyl acetate 124.91
    n-propanol 80.6
    acetone 265.96
    n-butanol 72.25
    acetonitrile 155.42
    DMF 398.61
    toluene 115.22
    isobutanol 68.19
    1,4-dioxane 326.63
    methyl acetate 164.05
    THF 363.85
    2-butanone 191.5
    n-pentanol 76.82
    sec-butanol 76.1
    n-hexane 32.21
    ethylene glycol 61.36
    NMP 508.41
    cyclohexane 50.34
    DMSO 391.12
    n-butyl acetate 114.55
    n-octanol 83.05
    chloroform 261.92
    n-propyl acetate 124.02
    acetic acid 133.39
    dichloromethane 240.83
    cyclohexanone 248.83
    propylene glycol 56.91
    isopropyl acetate 99.51
    DMAc 425.42
    2-ethoxyethanol 189.33
    isopentanol 70.57
    n-heptane 42.81
    ethyl formate 108.72
    1,2-dichloroethane 173.53
    n-hexanol 83.38
    2-methoxyethanol 230.44
    isobutyl acetate 94.44
    tetrachloromethane 66.61
    n-pentyl acetate 101.39
    transcutol 535.79
    n-heptanol 60.78
    ethylbenzene 78.42
    MIBK 125.99
    2-propoxyethanol 193.31
    tert-butanol 100.72
    MTBE 114.27
    2-butoxyethanol 124.46
    propionic acid 90.41
    o-xylene 111.69
    formic acid 76.16
    diethyl ether 140.71
    m-xylene 99.87
    p-xylene 97.26
    chlorobenzene 125.94
    dimethyl carbonate 103.62
    n-octane 22.28
    formamide 122.87
    cyclopentanone 306.18
    2-pentanone 158.07
    anisole 177.9
    cyclopentyl methyl ether 211.67
    gamma-butyrolactone 264.99
    1-methoxy-2-propanol 182.08
    pyridine 233.75
    3-pentanone 158.9
    furfural 351.68
    n-dodecane 21.42
    diethylene glycol 185.92
    diisopropyl ether 70.53
    tert-amyl alcohol 89.88
    acetylacetone 233.49
    n-hexadecane 23.76
    acetophenone 186.8
    methyl propionate 139.55
    isopentyl acetate 105.98
    trichloroethylene 293.39
    n-nonanol 80.02
    cyclohexanol 114.32
    benzyl alcohol 132.83
    2-ethylhexanol 74.65
    isooctanol 57.57
    dipropyl ether 126.17
    1,2-dichlorobenzene 130.32
    ethyl lactate 89.8
    propylene carbonate 147.71
    n-methylformamide 158.5
    2-pentanol 65.67
    n-pentane 34.68
    1-propoxy-2-propanol 153.89
    1-methoxy-2-propyl acetate 155.47
    2-(2-methoxypropoxy) propanol 199.03
    mesitylene 75.75
    ε-caprolactone 194.16
    p-cymene 74.1
    epichlorohydrin 298.8
    1,1,1-trichloroethane 169.86
    2-aminoethanol 80.81
    morpholine-4-carbaldehyde 472.81
    sulfolane 364.77
    2,2,4-trimethylpentane 22.55
    2-methyltetrahydrofuran 231.86
    n-hexyl acetate 126.35
    isooctane 17.65
    2-(2-butoxyethoxy)ethanol 223.69
    sec-butyl acetate 93.87
    tert-butyl acetate 126.41
    decalin 35.92
    glycerin 95.28
    diglyme 375.25
    acrylic acid 101.54
    isopropyl myristate 87.31
    n-butyric acid 89.08
    acetyl acetate 114.06
    di(2-ethylhexyl) phthalate 83.36
    ethyl propionate 118.64
    nitromethane 281.24
    1,2-diethoxyethane 219.08
    benzonitrile 142.54
    trioctyl phosphate 61.46
    1-bromopropane 105.41
    gamma-valerolactone 394.77
    n-decanol 67.66
    triethyl phosphate 85.59
    4-methyl-2-pentanol 56.46
    propionitrile 102.82
    vinylene carbonate 145.66
    1,1,2-trichlorotrifluoroethane 250.98
    DMS 142.41
    cumene 69.53
    2-octanol 54.11
    2-hexanone 146.91
    octyl acetate 94.68
    limonene 102.77
    1,2-dimethoxyethane 351.55
    ethyl orthosilicate 84.75
    tributyl phosphate 75.33
    diacetone alcohol 158.94
    N,N-dimethylaniline 161.26
    acrylonitrile 126.71
    aniline 126.91
    1,3-propanediol 90.14
    bromobenzene 127.42
    dibromomethane 163.94
    1,1,2,2-tetrachloroethane 250.03
    2-methyl-cyclohexyl acetate 116.15
    tetrabutyl urea 120.96
    diisobutyl methanol 64.06
    2-phenylethanol 121.78
    styrene 93.93
    dioctyl adipate 122.88
    dimethyl sulfate 175.64
    ethyl butyrate 116.14
    methyl lactate 105.29
    butyl lactate 92.07
    diethyl carbonate 86.41
    propanediol butyl ether 142.39
    triethyl orthoformate 103.99
    p-tert-butyltoluene 73.92
    methyl 4-tert-butylbenzoate 160.15
    morpholine 298.09
    tert-butylamine 74.75
    n-dodecanol 60.31
    dimethoxymethane 263.76
    ethylene carbonate 116.7
    cyrene 233.0
    2-ethoxyethyl acetate 153.82
    2-ethylhexyl acetate 96.42
    1,2,4-trichlorobenzene 169.21
    4-methylpyridine 216.83
    dibutyl ether 116.14
    2,6-dimethyl-4-heptanol 64.06
    DEF 215.4
    dimethyl isosorbide 330.25
    tetrachloroethylene 174.06
    eugenol 174.26
    triacetin 175.76
    span 80 158.74
    1,4-butanediol 63.21
    1,1-dichloroethane 141.52
    2-methyl-1-pentanol 74.06
    methyl formate 149.33
    2-methyl-1-butanol 68.15
    n-decane 30.31
    butyronitrile 97.47
    3,7-dimethyl-1-octanol 86.78
    1-chlorooctane 69.91
    1-chlorotetradecane 43.71
    n-nonane 29.05
    undecane 24.9
    tert-butylcyclohexane 31.46
    cyclooctane 28.39
    cyclopentanol 129.63
    tetrahydropyran 213.96
    tert-amyl methyl ether 117.61
    2,5,8-trioxanonane 323.75
    1-hexene 63.66
    2-isopropoxyethanol 152.92
    2,2,2-trifluoroethanol 96.07
    methyl butyrate 138.57

    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