1,3,5-Tribromo-2-methoxy-4-methylbenzene

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  • Identifiers

    CAS number
    41424-36-6

    Molecular formula
    C8H7Br3O

    SMILES
    CC1=C(C(=C(C=C1Br)Br)OC)Br

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 45.32%
    Burnt 38.34%
    Smoky 34.73%
    Spicy 32.52%
    Woody 28.21%
    Dry 26.47%
    Sweet 25.1%
    Medicinal 23.47%
    Meaty 23.44%
    Odorless 23.33%

     

    Flavor
    Bitter 55.55%
    Odorless 28.01%
    Roasted 27.12%
    Mild 26.78%
    Meaty 22.6%
    Soybean 21.19%
    Scallion 20.99%
    Bland 20.92%
    Shellfish 20.84%
    Sweet-like 20.8%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.3

    pKa est.
    5.03 (weak acid)

    Molecular weight
    358.85 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    321°C

    Flash point

    • 113.37 ˚C est.

  • Synonyms

    • 1,3,5-Tribromo-2-methoxy-4-methylbenzene
    • 41424-36-6
    • UNII-98ADB2UZ6G
    • 98ADB2UZ6G
    • Benzene, 1,3,5-tribromo-2-methoxy-4-methyl-
    • DTXSID6044939
    • DTXCID4024939
    • J2.406.239B
    • 2,4,6-TRIBROMO-3-METHYLANISOLE
    • 2,4,6-TRIBROMO-3-METHOXYTOLUENE
    • RefChem:72329
    • MFCD03427272
    • SCHEMBL9635966
    • CHEMBL3187774
    • SCHEMBL29726739
    • NMPPAMFEYWGNCI-UHFFFAOYSA-N
    • Tox21_301672
    • AC7635
    • AKOS015889106
    • NCGC00256265-01
    • SY016032
    • CAS-41424-36-6
    • DB-049751
    • 1,3,5-tribromo-2-methoxy-4-methyl-benzene
    • NS00007480
    • 1,3,5-Tribromo-2-methoxy-4-methylbenzene, 99%
    • Q27272107
    • 41424-36-6

  • Applications

    1,3,5-Tribromo-2-methoxy-4-methylbenzene (CAS number: 41424-36-6) is primarily used as an organic synthesis intermediate and building block for halogenated aromatic compounds in industrial manufacturing; it may serve as an odorant component in perfumery and personal care; it can be a precursor for dyes and pigments used in coatings and inks; it provides a building block for organic electronics and polymer materials via cross-coupling and related transformations; and it is used in research and development as a source for compound libraries, with use subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 48.55
    methanol 31.65
    isopropanol 41.93
    water 0.7
    ethyl acetate 223.95
    n-propanol 53.0
    acetone 217.57
    n-butanol 56.11
    acetonitrile 112.01
    DMF 281.99
    toluene 252.33
    isobutanol 51.04
    1,4-dioxane 489.54
    methyl acetate 201.7
    THF 662.22
    2-butanone 176.64
    n-pentanol 79.86
    sec-butanol 51.4
    n-hexane 51.65
    ethylene glycol 27.05
    NMP 430.33
    cyclohexane 79.34
    DMSO 214.57
    n-butyl acetate 208.94
    n-octanol 76.82
    chloroform 575.71
    n-propyl acetate 209.04
    acetic acid 114.03
    dichloromethane 534.63
    cyclohexanone 356.51
    propylene glycol 24.07
    isopropyl acetate 187.17
    DMAc 264.04
    2-ethoxyethanol 185.26
    isopentanol 65.49
    n-heptane 71.02
    ethyl formate 150.37
    1,2-dichloroethane 315.71
    n-hexanol 114.8
    2-methoxyethanol 173.07
    isobutyl acetate 165.54
    tetrachloromethane 189.98
    n-pentyl acetate 173.26
    transcutol 298.86
    n-heptanol 82.54
    ethylbenzene 180.1
    MIBK 173.98
    2-propoxyethanol 228.37
    tert-butanol 77.0
    MTBE 155.47
    2-butoxyethanol 156.66
    propionic acid 70.82
    o-xylene 182.74
    formic acid 41.77
    diethyl ether 181.76
    m-xylene 223.53
    p-xylene 212.98
    chlorobenzene 278.66
    dimethyl carbonate 180.15
    n-octane 40.19
    formamide 84.33
    cyclopentanone 432.32
    2-pentanone 190.65
    anisole 334.36
    cyclopentyl methyl ether 378.21
    gamma-butyrolactone 461.65
    1-methoxy-2-propanol 143.68
    pyridine 336.02
    3-pentanone 177.1
    furfural 532.26
    n-dodecane 30.55
    diethylene glycol 168.92
    diisopropyl ether 127.12
    tert-amyl alcohol 78.07
    acetylacetone 381.09
    n-hexadecane 35.42
    acetophenone 296.36
    methyl propionate 190.77
    isopentyl acetate 195.86
    trichloroethylene 678.56
    n-nonanol 79.19
    cyclohexanol 115.94
    benzyl alcohol 189.34
    2-ethylhexanol 121.48
    isooctanol 82.85
    dipropyl ether 194.06
    1,2-dichlorobenzene 311.49
    ethyl lactate 105.05
    propylene carbonate 283.68
    n-methylformamide 126.1
    2-pentanol 57.7
    n-pentane 39.18
    1-propoxy-2-propanol 171.97
    1-methoxy-2-propyl acetate 265.13
    2-(2-methoxypropoxy) propanol 157.5
    mesitylene 177.96
    ε-caprolactone 329.35
    p-cymene 145.0
    epichlorohydrin 551.64
    1,1,1-trichloroethane 427.97
    2-aminoethanol 39.59
    morpholine-4-carbaldehyde 500.41
    sulfolane 502.79
    2,2,4-trimethylpentane 36.91
    2-methyltetrahydrofuran 422.45
    n-hexyl acetate 182.48
    isooctane 36.43
    2-(2-butoxyethoxy)ethanol 186.05
    sec-butyl acetate 174.93
    tert-butyl acetate 271.44
    decalin 76.12
    glycerin 47.19
    diglyme 390.44
    acrylic acid 87.36
    isopropyl myristate 119.07
    n-butyric acid 105.21
    acetyl acetate 248.5
    di(2-ethylhexyl) phthalate 106.16
    ethyl propionate 200.44
    nitromethane 304.73
    1,2-diethoxyethane 237.42
    benzonitrile 235.04
    trioctyl phosphate 82.79
    1-bromopropane 170.33
    gamma-valerolactone 560.74
    n-decanol 67.57
    triethyl phosphate 148.2
    4-methyl-2-pentanol 60.64
    propionitrile 88.25
    vinylene carbonate 293.21
    1,1,2-trichlorotrifluoroethane 379.63
    DMS 212.94
    cumene 137.72
    2-octanol 68.59
    2-hexanone 199.58
    octyl acetate 128.4
    limonene 179.09
    1,2-dimethoxyethane 375.62
    ethyl orthosilicate 153.8
    tributyl phosphate 91.65
    diacetone alcohol 208.38
    N,N-dimethylaniline 245.41
    acrylonitrile 125.15
    aniline 182.51
    1,3-propanediol 60.05
    bromobenzene 357.42
    dibromomethane 339.25
    1,1,2,2-tetrachloroethane 468.82
    2-methyl-cyclohexyl acetate 211.88
    tetrabutyl urea 125.81
    diisobutyl methanol 96.43
    2-phenylethanol 218.19
    styrene 208.7
    dioctyl adipate 150.13
    dimethyl sulfate 282.27
    ethyl butyrate 209.74
    methyl lactate 104.8
    butyl lactate 103.67
    diethyl carbonate 157.03
    propanediol butyl ether 94.66
    triethyl orthoformate 184.73
    p-tert-butyltoluene 153.96
    methyl 4-tert-butylbenzoate 222.27
    morpholine 355.99
    tert-butylamine 65.27
    n-dodecanol 58.45
    dimethoxymethane 315.11
    ethylene carbonate 233.84
    cyrene 258.01
    2-ethoxyethyl acetate 245.57
    2-ethylhexyl acetate 194.32
    1,2,4-trichlorobenzene 349.0
    4-methylpyridine 338.3
    dibutyl ether 134.09
    2,6-dimethyl-4-heptanol 96.43
    DEF 235.79
    dimethyl isosorbide 396.25
    tetrachloroethylene 376.23
    eugenol 214.28
    triacetin 203.43
    span 80 147.52
    1,4-butanediol 48.6
    1,1-dichloroethane 264.3
    2-methyl-1-pentanol 89.34
    methyl formate 162.8
    2-methyl-1-butanol 59.89
    n-decane 44.11
    butyronitrile 103.44
    3,7-dimethyl-1-octanol 88.87
    1-chlorooctane 102.15
    1-chlorotetradecane 60.66
    n-nonane 42.22
    undecane 36.02
    tert-butylcyclohexane 71.19
    cyclooctane 59.04
    cyclopentanol 132.58
    tetrahydropyran 332.59
    tert-amyl methyl ether 159.25
    2,5,8-trioxanonane 287.69
    1-hexene 99.28
    2-isopropoxyethanol 170.13
    2,2,2-trifluoroethanol 99.04
    methyl butyrate 218.94

    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