Bromuconazole

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  • Identifiers

    CAS number
    116255-48-2

    Molecular formula
    C13H12BrCl2N3O

    SMILES
    C1C(COC1(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl)Br

    Safety labels

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Odorless 43.39%
    Animal 28.45%
    Roasted 26.3%
    Meaty 23.26%
    Cooked 22.24%
    Burnt 21.67%
    Floral 20.86%
    Grape 20.39%
    Sweet 20.15%
    Savory 20.0%

     

    Flavor
    Bitter 76.59%
    Odorless 27.11%
    Roasted 24.75%
    Sweet-like 20.2%
    Scallion 20.06%
    Very strong 19.78%
    Cereal 19.72%
    Cedarleaf 19.57%
    Indole 19.54%
    Nitrile 19.42%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.6

    pKa est.
    4.57 (weak acid)

    Molecular weight
    377.1 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Melting point expt.

    • 84 °C

    Boiling point

    • No boiling point at normal pressure; decomposes at 194 °C

    Flash point

    • 199.01 ˚C est.

    Solubility expt.

    • Acetone 32 g/100 ml; dichloromethane 50 g/100 ml; ethyl acetate 23 g/100 ml; n-hexane 0.2 g/100ml; MeOH 30 g/100 ml; 1-octanol 6 g/100 ml; 2-propanol 6 g/100 ml; toluene 22 g/100 ml; water (distilled) 61 mg/L; water (pH 5) 52 mg/L
    • Moderate to high solubility in organic solvents.
    • In water, 50 mg/L at 25 °C
    • Solubility in water, mg/l at 25 °C: 50 (practically insoluble)

  • Synonyms

    • Bromuconazole
    • 116255-48-2
    • Bromuconazol
    • Bromuconazole [ISO]
    • CHIPCO' Bromuconazole
    • HSDB 7419
    • PHS29ZMZ81
    • GRANIT
    • DTXSID9032531
    • CHEBI:81900
    • 1-[[4-bromo-2-(2,4-dichlorophenyl)oxolan-2-yl]methyl]-1,2,4-triazole
    • BROMUCONAZOLE [MI]
    • Pentitol, 2,5-anhydro-4-bromo-1,3,4-trideoxy-2-C-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)-
    • BROMUCONAZOLE [HSDB]
    • 1-((4-Bromo-2-(2,4-dichlorophenyl)tetrahydro-2-furanyl)methyl)-1H-1,2,4-triazole
    • DTXCID7012531
    • 1-((2RS,4RS,2RS,4SR)-4-Bromo-2-(2,4-dichlorophenyl)tetrahydrofurfuryl)-1H-1,2,4-triazole
    • Bromuconazole 10 microg/mL in Cyclohexane
    • Bromuconazole 10 microg/mL in Acetonitrile
    • 1H-1,2,4-Triazole, 1-((4-bromo-2-(2,4-dichlorophenyl)tetrahydro-2-furanyl)methyl)-
    • 2,5-anhydro-4-bromo-1,3,4-trideoxy-2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)pentitol
    • UNII-PHS29ZMZ81
    • VECTRA
    • Bromuconazol isomer 1
    • Bromuconazol isomer 2
    • BROMUCONAZOLE-2
    • Triazole-based ligand, 16
    • SCHEMBL22340
    • CHEMBL271579
    • BDBM21165
    • REA25548
    • Tox21_302434
    • AKOS015903856
    • USEPA/OPP Pesticide Code: 120503
    • NCGC00163751-01
    • NCGC00255388-01
    • LS 860263
    • CAS-116255-48-2
    • NS00000700
    • C18704
    • Bromuconazol, PESTANAL(R), analytical standard
    • Q2152394
    • 1-{[4-bromo-2-(2,4-dichlorophenyl)oxolan-2-yl]methyl}-1H-1,2,4-triazole
    • 1-((4-BROMO-2-(2,4-DICHLOROPHENYL)TETRAHYDRO-2- FURANYL)METHYL)-1H-1,2,4-TRIAZOLE
    • 1-((2RS,4RS,2RS,4SR)-4-BROMO-2-(2,4- DICHLOROPHENYL)TETRAHYDROFURFURYL)-1H-1,2,4-TRIAZOLE
    • 1H-1,2,4-TRIAZOLE, 1-((4-BROMO-2-(2,4- DICHLOROPHENYL)TETRAHYDRO-2-FURANYL)METHYL)-
    • 408-060-3

  • Applications

    Bromuconazole is an azole fungicide in the triazole class, used as an active ingredient in plant protection products to control fungal diseases in crops. Typical applications include foliar sprays on cereals, fruits, vegetables, and ornamentals in field and greenhouse settings; seed treatment to protect germination and early growth; and post-harvest disease management where registered, depending on regional approvals.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 51.25
    methanol 53.89
    isopropanol 47.26
    water 1.16
    ethyl acetate 89.39
    n-propanol 64.54
    acetone 158.24
    n-butanol 70.55
    acetonitrile 86.86
    DMF 216.59
    toluene 60.48
    isobutanol 57.67
    1,4-dioxane 162.97
    methyl acetate 104.96
    THF 286.41
    2-butanone 150.19
    n-pentanol 81.54
    sec-butanol 56.26
    n-hexane 2.3
    ethylene glycol 32.93
    NMP 256.05
    cyclohexane 5.84
    DMSO 175.29
    n-butyl acetate 86.41
    n-octanol 51.02
    chloroform 354.55
    n-propyl acetate 102.29
    acetic acid 93.76
    dichloromethane 307.24
    cyclohexanone 212.46
    propylene glycol 34.0
    isopropyl acetate 65.89
    DMAc 344.97
    2-ethoxyethanol 162.31
    isopentanol 67.31
    n-heptane 7.82
    ethyl formate 94.52
    1,2-dichloroethane 132.37
    n-hexanol 64.81
    2-methoxyethanol 156.42
    isobutyl acetate 82.76
    tetrachloromethane 29.73
    n-pentyl acetate 82.08
    transcutol 284.78
    n-heptanol 52.82
    ethylbenzene 34.0
    MIBK 82.59
    2-propoxyethanol 144.85
    tert-butanol 49.26
    MTBE 52.92
    2-butoxyethanol 117.66
    propionic acid 57.14
    o-xylene 45.27
    formic acid 56.73
    diethyl ether 55.36
    m-xylene 47.14
    p-xylene 51.43
    chlorobenzene 105.08
    dimethyl carbonate 87.78
    n-octane 3.9
    formamide 83.98
    cyclopentanone 219.84
    2-pentanone 115.8
    anisole 110.91
    cyclopentyl methyl ether 128.02
    gamma-butyrolactone 209.54
    1-methoxy-2-propanol 126.92
    pyridine 169.26
    3-pentanone 103.94
    furfural 257.31
    n-dodecane 4.45
    diethylene glycol 127.97
    diisopropyl ether 20.18
    tert-amyl alcohol 53.33
    acetylacetone 141.65
    n-hexadecane 5.11
    acetophenone 141.46
    methyl propionate 96.83
    isopentyl acetate 81.29
    trichloroethylene 315.03
    n-nonanol 49.01
    cyclohexanol 91.29
    benzyl alcohol 129.3
    2-ethylhexanol 54.66
    isooctanol 48.64
    dipropyl ether 58.24
    1,2-dichlorobenzene 104.36
    ethyl lactate 81.17
    propylene carbonate 147.47
    n-methylformamide 97.36
    2-pentanol 47.73
    n-pentane 3.11
    1-propoxy-2-propanol 111.53
    1-methoxy-2-propyl acetate 114.59
    2-(2-methoxypropoxy) propanol 124.29
    mesitylene 26.25
    ε-caprolactone 177.12
    p-cymene 36.11
    epichlorohydrin 255.68
    1,1,1-trichloroethane 110.68
    2-aminoethanol 50.52
    morpholine-4-carbaldehyde 277.96
    sulfolane 225.47
    2,2,4-trimethylpentane 3.95
    2-methyltetrahydrofuran 165.53
    n-hexyl acetate 79.95
    isooctane 2.58
    2-(2-butoxyethoxy)ethanol 145.92
    sec-butyl acetate 74.75
    tert-butyl acetate 67.69
    decalin 5.57
    glycerin 63.04
    diglyme 234.22
    acrylic acid 71.29
    isopropyl myristate 44.07
    n-butyric acid 82.15
    acetyl acetate 71.65
    di(2-ethylhexyl) phthalate 62.0
    ethyl propionate 86.75
    nitromethane 171.98
    1,2-diethoxyethane 119.74
    benzonitrile 133.36
    trioctyl phosphate 41.56
    1-bromopropane 66.55
    gamma-valerolactone 291.69
    n-decanol 39.5
    triethyl phosphate 58.98
    4-methyl-2-pentanol 38.88
    propionitrile 79.86
    vinylene carbonate 159.15
    1,1,2-trichlorotrifluoroethane 245.16
    DMS 78.74
    cumene 27.08
    2-octanol 42.92
    2-hexanone 120.34
    octyl acetate 57.29
    limonene 45.67
    1,2-dimethoxyethane 233.28
    ethyl orthosilicate 56.9
    tributyl phosphate 48.0
    diacetone alcohol 97.78
    N,N-dimethylaniline 86.81
    acrylonitrile 109.96
    aniline 107.49
    1,3-propanediol 71.83
    bromobenzene 103.61
    dibromomethane 159.63
    1,1,2,2-tetrachloroethane 241.26
    2-methyl-cyclohexyl acetate 83.0
    tetrabutyl urea 74.55
    diisobutyl methanol 33.09
    2-phenylethanol 102.98
    styrene 43.96
    dioctyl adipate 69.97
    dimethyl sulfate 129.74
    ethyl butyrate 86.57
    methyl lactate 86.86
    butyl lactate 82.41
    diethyl carbonate 67.11
    propanediol butyl ether 106.0
    triethyl orthoformate 77.26
    p-tert-butyltoluene 32.95
    methyl 4-tert-butylbenzoate 99.82
    morpholine 187.46
    tert-butylamine 28.92
    n-dodecanol 31.87
    dimethoxymethane 179.68
    ethylene carbonate 129.41
    cyrene 178.63
    2-ethoxyethyl acetate 114.85
    2-ethylhexyl acetate 72.93
    1,2,4-trichlorobenzene 138.79
    4-methylpyridine 179.74
    dibutyl ether 49.31
    2,6-dimethyl-4-heptanol 33.09
    DEF 146.19
    dimethyl isosorbide 189.97
    tetrachloroethylene 140.91
    eugenol 117.53
    triacetin 102.29
    span 80 95.41
    1,4-butanediol 63.53
    1,1-dichloroethane 123.77
    2-methyl-1-pentanol 76.12
    methyl formate 103.27
    2-methyl-1-butanol 67.44
    n-decane 6.58
    butyronitrile 88.0
    3,7-dimethyl-1-octanol 49.37
    1-chlorooctane 31.21
    1-chlorotetradecane 14.66
    n-nonane 5.49
    undecane 5.28
    tert-butylcyclohexane 4.76
    cyclooctane 2.67
    cyclopentanol 98.84
    tetrahydropyran 142.74
    tert-amyl methyl ether 56.43
    2,5,8-trioxanonane 190.67
    1-hexene 15.37
    2-isopropoxyethanol 126.7
    2,2,2-trifluoroethanol 79.54
    methyl butyrate 114.57

    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