5-Bromo-5-Nitro-1,3-Dioxane

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  • Identifiers

    CAS number
    30007-47-7

    Molecular formula
    C4H6BrNO4

    SMILES
    C1C(COCO1)([N+](=O)[O-])Br

    Safety labels

    Corrosive
    Corrosive

    Irritant
    Irritant

    Health Hazard
    Health

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Odorless 54.86%
    Sweet 37.64%
    Caramellic 24.29%
    Buttery 19.9%
    Roasted 19.71%
    Nutty 19.6%
    Burnt 18.36%
    Savory 16.76%
    Popcorn 16.24%
    Mint 16.09%

     

    Flavor
    Bitter 63.02%
    Odorless 32.13%
    Roasted 26.26%
    Sweet-like 21.5%
    Bland 21.23%
    Taco 20.17%
    Bread crust 20.04%
    Bouillon 19.89%
    Roasted peanuts 19.69%
    Scallion 19.41%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    0.3

    pKa est.
    5.84 (weak acid)

    Molecular weight
    212.0 g/mol

    Flash point

    • 101.64 ˚C est.

  • Synonyms

    • 5-Bromo-5-nitro-1,3-dioxane
    • 30007-47-7
    • Bronidox
    • 1,3-Dioxane, 5-bromo-5-nitro-
    • 5-Bromo-5-nitro-m-dioxane
    • m-DIOXANE, 5-BROMO-5-NITRO-
    • 5-Brom-5-nitro-1,3-dioxan
    • U184I9QBNM
    • DTXSID1044560
    • MICROCIDE I
    • DTXCID9024560
    • RefChem:102179
    • 5-bromo-5-nitro-1,3 dioxane
    • 250-001-7
    • MFCD00101855
    • C4H6BrNO4
    • EINECS 250-001-7
    • UNII-U184I9QBNM
    • 5-Brom-5-nitro-1,3-dioxan [German]
    • BRN 4668673
    • Bronidox L
    • SCHEMBL97282
    • orb1306865
    • CHEMBL3185787
    • SCHEMBL17347337
    • Tox21_301588
    • MSK002103
    • AKOS015834980
    • AKOS040744440
    • CS-W015032
    • FB33468
    • HY-W014316
    • MSK002103-100M
    • MSK002103-1000M
    • NCGC00255969-01
    • AS-15941
    • SY014363
    • 5-Bromo-5-nitro-1,3-dioxane, >=99%
    • CAS-30007-47-7
    • DB-047687
    • B3156
    • B3769
    • NS00005997
    • D88989
    • EN300-7381687
    • 5-Bromo-5-nitro-1,3-dioxane, analytical standard
    • F239927
    • Q4973879
    • 5-Bromo-5-nitro-1,3-dioxane Solution in Methanol, 1000ug/mL
    • 5-Bromo-5-nitro-1,3-dioxane Solution in Methanol, 100ug/mL
    • 30007-47-7

  • Applications

    5-Bromo-5-Nitro-1,3-Dioxane (CAS 30007-47-7) is primarily used as an organic synthesis intermediate, enabling the introduction of bromine and nitro functionalities into the 1,3-dioxane ring and downstream elaboration into more functional dioxane derivatives; in practice, it is often employed as a building block for pharmaceutical intermediates and other specialty chemicals; it may serve as a precursor for monomers or functional additives used in coatings and inks; it is encountered in research and development settings to explore new synthetic routes and to enable small-scale production of target compounds; additionally, it can participate in the manufacture of specialty polymers or related materials via subsequent functionalization of the dioxane core.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 47.14
    methanol 78.49
    isopropanol 33.24
    water 17.04
    ethyl acetate 66.53
    n-propanol 33.42
    acetone 136.16
    n-butanol 32.07
    acetonitrile 123.64
    DMF 369.14
    toluene 31.19
    isobutanol 28.54
    1,4-dioxane 96.83
    methyl acetate 94.72
    THF 135.15
    2-butanone 87.62
    n-pentanol 28.48
    sec-butanol 29.81
    n-hexane 2.92
    ethylene glycol 51.6
    NMP 389.01
    cyclohexane 5.96
    DMSO 332.62
    n-butyl acetate 44.24
    n-octanol 25.03
    chloroform 152.48
    n-propyl acetate 46.86
    acetic acid 83.02
    dichloromethane 161.21
    cyclohexanone 99.62
    propylene glycol 33.17
    isopropyl acetate 43.52
    DMAc 387.42
    2-ethoxyethanol 84.84
    isopentanol 30.84
    n-heptane 7.05
    ethyl formate 78.39
    1,2-dichloroethane 100.27
    n-hexanol 32.29
    2-methoxyethanol 157.98
    isobutyl acetate 30.5
    tetrachloromethane 23.02
    n-pentyl acetate 27.97
    transcutol 185.42
    n-heptanol 19.38
    ethylbenzene 19.09
    MIBK 51.74
    2-propoxyethanol 89.08
    tert-butanol 44.62
    MTBE 40.65
    2-butoxyethanol 47.63
    propionic acid 44.19
    o-xylene 36.41
    formic acid 112.29
    diethyl ether 42.34
    m-xylene 30.16
    p-xylene 24.5
    chlorobenzene 41.85
    dimethyl carbonate 78.1
    n-octane 3.25
    formamide 156.64
    cyclopentanone 129.99
    2-pentanone 72.16
    anisole 55.49
    cyclopentyl methyl ether 63.14
    gamma-butyrolactone 157.27
    1-methoxy-2-propanol 103.8
    pyridine 88.24
    3-pentanone 69.29
    furfural 187.33
    n-dodecane 3.67
    diethylene glycol 112.5
    diisopropyl ether 16.63
    tert-amyl alcohol 40.47
    acetylacetone 113.83
    n-hexadecane 4.09
    acetophenone 79.63
    methyl propionate 81.62
    isopentyl acetate 40.34
    trichloroethylene 190.0
    n-nonanol 23.98
    cyclohexanol 39.28
    benzyl alcohol 54.63
    2-ethylhexanol 27.67
    isooctanol 17.34
    dipropyl ether 32.4
    1,2-dichlorobenzene 51.77
    ethyl lactate 50.32
    propylene carbonate 93.02
    n-methylformamide 164.38
    2-pentanol 25.31
    n-pentane 4.7
    1-propoxy-2-propanol 65.39
    1-methoxy-2-propyl acetate 71.06
    2-(2-methoxypropoxy) propanol 81.24
    mesitylene 22.45
    ε-caprolactone 89.56
    p-cymene 24.48
    epichlorohydrin 154.48
    1,1,1-trichloroethane 76.5
    2-aminoethanol 51.96
    morpholine-4-carbaldehyde 259.78
    sulfolane 205.82
    2,2,4-trimethylpentane 4.55
    2-methyltetrahydrofuran 78.82
    n-hexyl acetate 38.84
    isooctane 3.12
    2-(2-butoxyethoxy)ethanol 78.96
    sec-butyl acetate 32.82
    tert-butyl acetate 52.63
    decalin 5.04
    glycerin 70.48
    diglyme 144.91
    acrylic acid 59.75
    isopropyl myristate 22.7
    n-butyric acid 48.59
    acetyl acetate 63.92
    di(2-ethylhexyl) phthalate 31.61
    ethyl propionate 48.85
    nitromethane 270.41
    1,2-diethoxyethane 54.63
    benzonitrile 72.06
    trioctyl phosphate 22.45
    1-bromopropane 38.05
    gamma-valerolactone 175.86
    n-decanol 20.11
    triethyl phosphate 38.34
    4-methyl-2-pentanol 20.99
    propionitrile 65.98
    vinylene carbonate 91.25
    1,1,2-trichlorotrifluoroethane 161.18
    DMS 57.46
    cumene 16.5
    2-octanol 14.44
    2-hexanone 49.46
    octyl acetate 27.93
    limonene 32.98
    1,2-dimethoxyethane 138.65
    ethyl orthosilicate 35.15
    tributyl phosphate 28.61
    diacetone alcohol 77.16
    N,N-dimethylaniline 58.78
    acrylonitrile 99.06
    aniline 47.81
    1,3-propanediol 56.61
    bromobenzene 39.06
    dibromomethane 92.49
    1,1,2,2-tetrachloroethane 149.91
    2-methyl-cyclohexyl acetate 44.26
    tetrabutyl urea 51.4
    diisobutyl methanol 21.48
    2-phenylethanol 51.59
    styrene 22.2
    dioctyl adipate 39.58
    dimethyl sulfate 141.26
    ethyl butyrate 46.27
    methyl lactate 79.52
    butyl lactate 37.18
    diethyl carbonate 38.83
    propanediol butyl ether 55.25
    triethyl orthoformate 40.82
    p-tert-butyltoluene 24.81
    methyl 4-tert-butylbenzoate 66.02
    morpholine 103.81
    tert-butylamine 28.73
    n-dodecanol 17.11
    dimethoxymethane 165.18
    ethylene carbonate 70.88
    cyrene 107.59
    2-ethoxyethyl acetate 48.54
    2-ethylhexyl acetate 34.2
    1,2,4-trichlorobenzene 68.63
    4-methylpyridine 95.54
    dibutyl ether 24.23
    2,6-dimethyl-4-heptanol 21.48
    DEF 134.93
    dimethyl isosorbide 133.13
    tetrachloroethylene 98.97
    eugenol 68.66
    triacetin 61.61
    span 80 50.02
    1,4-butanediol 34.89
    1,1-dichloroethane 69.95
    2-methyl-1-pentanol 27.45
    methyl formate 152.7
    2-methyl-1-butanol 29.43
    n-decane 5.04
    butyronitrile 57.43
    3,7-dimethyl-1-octanol 29.85
    1-chlorooctane 16.48
    1-chlorotetradecane 9.27
    n-nonane 4.53
    undecane 4.23
    tert-butylcyclohexane 4.93
    cyclooctane 3.9
    cyclopentanol 44.23
    tetrahydropyran 51.23
    tert-amyl methyl ether 43.33
    2,5,8-trioxanonane 121.86
    1-hexene 9.37
    2-isopropoxyethanol 58.54
    2,2,2-trifluoroethanol 82.74
    methyl butyrate 65.27

    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