1,1-Dibromo-3-iodopropan-2-one

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  • Identifiers

    CAS number
    59227-99-5

    Molecular formula
    C3H3Br2IO

    SMILES
    C(C(=O)C(Br)Br)I

    Safety labels

  • Odor profile

    Fragrance
    Odorless 46.95%
    Sweet 34.81%
    Savory 26.11%
    Fishy 23.21%
    Meaty 21.56%
    Buttery 18.33%
    Nutty 16.68%
    Burnt 16.51%
    Roasted 16.46%
    Milky 16.34%

     

    Flavor
    Odorless 48.03%
    Roasted 25.5%
    Mild 24.73%
    Bitter 24.61%
    Cooked 24.36%
    Bland 23.71%
    Sulfury 22.89%
    Sulfurous 22.08%
    Sweet-like 20.45%
    Nitrile 19.58%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    2.82 (strong acid)

    Molecular weight
    341.77 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    275°C

    Flash point

    • 93.06 ˚C est.

  • Synonyms

    • 1,1-dibromo-3-iodopropan-2-one
    • 1,1-Dibromo-3-iodo-2-propanone
    • 59227-99-5
    • 1,1-Dibromo-3-iodoacetone
    • SCHEMBL31290776
    • DTXSID90633987
    • CHEBI:184490
    • 59227-99-5

  • Applications

    1,1-Dibromo-3-iodopropan-2-one is a halogenated ketone commonly used as an organic synthesis intermediate. It serves as a versatile halogenated building block to access downstream halogenated derivatives, enabling subsequent substitutions and functional-group elaboration. In polymer and plastics manufacturing, it is used as a halogenated monomer precursor or crosslinking component to impart reactivity or modify resin properties. In coatings and inks, it can function as a reactive intermediate for resin formulations or crosslinking, contributing to film formation. It can act as a radical precursor under photochemical or thermal conditions, enabling controlled polymerization or crosslinking processes. In research and development, it is evaluated for the preparation of specialty materials for electronics and other advanced material applications, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 37.67
    methanol 37.08
    isopropanol 35.39
    water 1.9
    ethyl acetate 82.25
    n-propanol 40.67
    acetone 141.48
    n-butanol 38.22
    acetonitrile 79.86
    DMF 240.13
    toluene 80.62
    isobutanol 36.45
    1,4-dioxane 198.98
    methyl acetate 100.73
    THF 261.22
    2-butanone 111.62
    n-pentanol 46.54
    sec-butanol 40.97
    n-hexane 21.83
    ethylene glycol 27.12
    NMP 350.09
    cyclohexane 30.77
    DMSO 221.23
    n-butyl acetate 91.13
    n-octanol 56.02
    chloroform 175.38
    n-propyl acetate 92.45
    acetic acid 63.68
    dichloromethane 161.44
    cyclohexanone 162.6
    propylene glycol 25.46
    isopropyl acetate 72.33
    DMAc 270.98
    2-ethoxyethanol 114.48
    isopentanol 40.56
    n-heptane 32.17
    ethyl formate 70.03
    1,2-dichloroethane 115.5
    n-hexanol 56.69
    2-methoxyethanol 122.29
    isobutyl acetate 73.55
    tetrachloromethane 41.86
    n-pentyl acetate 77.69
    transcutol 322.0
    n-heptanol 43.54
    ethylbenzene 62.37
    MIBK 91.6
    2-propoxyethanol 125.38
    tert-butanol 54.06
    MTBE 72.51
    2-butoxyethanol 85.04
    propionic acid 47.05
    o-xylene 81.62
    formic acid 36.78
    diethyl ether 88.88
    m-xylene 73.82
    p-xylene 75.35
    chlorobenzene 84.35
    dimethyl carbonate 71.17
    n-octane 17.04
    formamide 65.87
    cyclopentanone 209.08
    2-pentanone 103.18
    anisole 136.51
    cyclopentyl methyl ether 159.47
    gamma-butyrolactone 195.14
    1-methoxy-2-propanol 105.46
    pyridine 150.98
    3-pentanone 100.46
    furfural 250.28
    n-dodecane 15.92
    diethylene glycol 110.46
    diisopropyl ether 50.03
    tert-amyl alcohol 52.97
    acetylacetone 155.79
    n-hexadecane 17.69
    acetophenone 143.67
    methyl propionate 91.1
    isopentyl acetate 85.23
    trichloroethylene 200.48
    n-nonanol 56.97
    cyclohexanol 67.42
    benzyl alcohol 96.37
    2-ethylhexanol 57.28
    isooctanol 42.52
    dipropyl ether 95.23
    1,2-dichlorobenzene 92.23
    ethyl lactate 65.34
    propylene carbonate 113.06
    n-methylformamide 89.65
    2-pentanol 38.01
    n-pentane 21.66
    1-propoxy-2-propanol 106.65
    1-methoxy-2-propyl acetate 123.34
    2-(2-methoxypropoxy) propanol 137.16
    mesitylene 57.45
    ε-caprolactone 139.08
    p-cymene 62.11
    epichlorohydrin 212.99
    1,1,1-trichloroethane 109.65
    2-aminoethanol 38.63
    morpholine-4-carbaldehyde 315.5
    sulfolane 257.75
    2,2,4-trimethylpentane 16.13
    2-methyltetrahydrofuran 168.91
    n-hexyl acetate 92.61
    isooctane 12.4
    2-(2-butoxyethoxy)ethanol 149.15
    sec-butyl acetate 74.63
    tert-butyl acetate 93.33
    decalin 26.15
    glycerin 46.44
    diglyme 256.11
    acrylic acid 54.55
    isopropyl myristate 68.37
    n-butyric acid 51.75
    acetyl acetate 76.76
    di(2-ethylhexyl) phthalate 63.22
    ethyl propionate 86.95
    nitromethane 156.17
    1,2-diethoxyethane 148.2
    benzonitrile 98.69
    trioctyl phosphate 47.03
    1-bromopropane 72.83
    gamma-valerolactone 265.36
    n-decanol 49.77
    triethyl phosphate 69.22
    4-methyl-2-pentanol 35.86
    propionitrile 57.36
    vinylene carbonate 107.72
    1,1,2-trichlorotrifluoroethane 171.93
    DMS 100.26
    cumene 55.2
    2-octanol 38.7
    2-hexanone 109.28
    octyl acetate 72.34
    limonene 84.63
    1,2-dimethoxyethane 237.96
    ethyl orthosilicate 68.58
    tributyl phosphate 57.46
    diacetone alcohol 111.11
    N,N-dimethylaniline 129.96
    acrylonitrile 74.18
    aniline 85.35
    1,3-propanediol 42.09
    bromobenzene 87.66
    dibromomethane 111.28
    1,1,2,2-tetrachloroethane 170.16
    2-methyl-cyclohexyl acetate 98.88
    tetrabutyl urea 95.1
    diisobutyl methanol 49.66
    2-phenylethanol 93.97
    styrene 72.47
    dioctyl adipate 93.08
    dimethyl sulfate 119.16
    ethyl butyrate 93.81
    methyl lactate 69.11
    butyl lactate 69.06
    diethyl carbonate 69.39
    propanediol butyl ether 87.33
    triethyl orthoformate 83.72
    p-tert-butyltoluene 60.89
    methyl 4-tert-butylbenzoate 124.14
    morpholine 180.6
    tert-butylamine 43.63
    n-dodecanol 44.14
    dimethoxymethane 172.95
    ethylene carbonate 83.58
    cyrene 179.96
    2-ethoxyethyl acetate 112.31
    2-ethylhexyl acetate 81.37
    1,2,4-trichlorobenzene 120.36
    4-methylpyridine 147.6
    dibutyl ether 83.38
    2,6-dimethyl-4-heptanol 49.66
    DEF 148.82
    dimethyl isosorbide 258.14
    tetrachloroethylene 121.62
    eugenol 131.09
    triacetin 124.93
    span 80 108.7
    1,4-butanediol 33.52
    1,1-dichloroethane 91.44
    2-methyl-1-pentanol 48.98
    methyl formate 94.04
    2-methyl-1-butanol 39.62
    n-decane 22.58
    butyronitrile 58.59
    3,7-dimethyl-1-octanol 61.21
    1-chlorooctane 51.79
    1-chlorotetradecane 32.73
    n-nonane 21.62
    undecane 18.62
    tert-butylcyclohexane 23.21
    cyclooctane 19.68
    cyclopentanol 78.99
    tetrahydropyran 139.67
    tert-amyl methyl ether 80.77
    2,5,8-trioxanonane 221.73
    1-hexene 45.53
    2-isopropoxyethanol 100.62
    2,2,2-trifluoroethanol 52.58
    methyl butyrate 103.06

    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