2-Methyl-5-(4-nitrophenyl)-1,3-oxazole

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  • Identifiers

    CAS number
    31699-02-2

    Molecular formula
    C10H8N2O3

    SMILES
    CC1=NC=C(O1)C2=CC=C(C=C2)[N+](=O)[O-]

  • Odor profile

    Fragrance
    Sweet 40.78%
    Nutty 37.83%
    Floral 36.53%
    Powdery 32.63%
    Roasted 31.82%
    Odorless 31.26%
    Burnt 28.76%
    Vanilla 28.54%
    Neroli 26.73%
    Honey 26.69%

     

    Flavor
    Bitter 63.82%
    Odorless 39.67%
    Mild 30.06%
    Nutty 26.27%
    Bread crust 22.67%
    Roasted peanuts 21.68%
    Taco 21.25%
    Nitrile 21.24%
    Orange flower 21.2%
    Urine 21.14%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    7.61 (neutral)

    Molecular weight
    204.18 g/mol

    Flash point

    • 162.6 ˚C est.

  • Synonyms

    • 2-methyl-5-(4-nitrophenyl)-1,3-oxazole
    • 31699-02-2
    • 2-Methyl-5-(4-nitrophenyl)oxazole
    • Oxazole,2-methyl-5-(4-nitrophenyl)-
    • MFCD00022431
    • DTXSID40289933
    • oxazole, 2-methyl-5-(4-nitrophenyl)-
    • NSC65663
    • NCIOpen2_003023
    • SCHEMBL11151582
    • DTXCID20241079
    • ALBB-023955
    • NSC-65663
    • STK149436
    • AKOS003245123
    • LS-07655
    • SY314325
    • CS-0323612
    • F83668

  • Applications

    2-Methyl-5-(4-nitrophenyl)-1,3-oxazole (CAS 31699-02-2) is primarily used as a synthetic intermediate in organic chemistry. In industry, it is commonly evaluated as a building block for the development of pharmaceutical and agrochemical candidates, where the 1,3-oxazole ring and the nitroaryl substituent enable diverse functionalization and downstream transformations. It also serves as a precursor for dyes and pigment intermediates, contributing to specialty chemical formulations. Additionally, the nitroaryl-oxazole scaffold is used as a heteroaromatic building block in polymer, coating, and materials chemistry, enabling incorporation of oxazole units into advanced formulations. In research contexts it is often encountered as a starting point for libraries of heterocyclic compounds, with actual use governed by formulation requirements and regulatory considerations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 9.25
    methanol 14.07
    isopropanol 8.05
    water 0.1
    ethyl acetate 45.07
    n-propanol 8.59
    acetone 107.96
    n-butanol 9.12
    acetonitrile 51.72
    DMF 235.27
    toluene 37.42
    isobutanol 8.38
    1,4-dioxane 94.25
    methyl acetate 81.52
    THF 95.55
    2-butanone 99.14
    n-pentanol 13.3
    sec-butanol 13.42
    n-hexane 0.56
    ethylene glycol 6.14
    NMP 141.73
    cyclohexane 0.63
    DMSO 190.28
    n-butyl acetate 39.67
    n-octanol 8.26
    chloroform 67.56
    n-propyl acetate 45.46
    acetic acid 22.88
    dichloromethane 110.45
    cyclohexanone 97.87
    propylene glycol 7.18
    isopropyl acetate 29.68
    DMAc 326.34
    2-ethoxyethanol 53.31
    isopentanol 13.29
    n-heptane 0.78
    ethyl formate 35.64
    1,2-dichloroethane 75.85
    n-hexanol 12.79
    2-methoxyethanol 59.11
    isobutyl acetate 24.16
    tetrachloromethane 4.04
    n-pentyl acetate 22.35
    transcutol 172.48
    n-heptanol 8.14
    ethylbenzene 23.8
    MIBK 34.7
    2-propoxyethanol 45.01
    tert-butanol 21.72
    MTBE 31.56
    2-butoxyethanol 27.16
    propionic acid 22.3
    o-xylene 27.5
    formic acid 15.48
    diethyl ether 21.59
    m-xylene 19.98
    p-xylene 37.48
    chlorobenzene 39.2
    dimethyl carbonate 46.76
    n-octane 0.63
    formamide 52.08
    cyclopentanone 111.79
    2-pentanone 47.53
    anisole 79.06
    cyclopentyl methyl ether 33.66
    gamma-butyrolactone 117.54
    1-methoxy-2-propanol 42.66
    pyridine 97.74
    3-pentanone 56.41
    furfural 133.1
    n-dodecane 1.09
    diethylene glycol 46.0
    diisopropyl ether 7.92
    tert-amyl alcohol 26.92
    acetylacetone 91.54
    n-hexadecane 1.28
    acetophenone 79.93
    methyl propionate 55.34
    isopentyl acetate 35.88
    trichloroethylene 147.63
    n-nonanol 9.78
    cyclohexanol 15.97
    benzyl alcohol 50.53
    2-ethylhexanol 12.48
    isooctanol 8.77
    dipropyl ether 17.22
    1,2-dichlorobenzene 41.83
    ethyl lactate 29.78
    propylene carbonate 55.02
    n-methylformamide 66.46
    2-pentanol 7.85
    n-pentane 0.27
    1-propoxy-2-propanol 33.98
    1-methoxy-2-propyl acetate 52.99
    2-(2-methoxypropoxy) propanol 59.68
    mesitylene 11.93
    ε-caprolactone 72.39
    p-cymene 13.64
    epichlorohydrin 136.09
    1,1,1-trichloroethane 40.64
    2-aminoethanol 9.26
    morpholine-4-carbaldehyde 178.09
    sulfolane 149.36
    2,2,4-trimethylpentane 1.2
    2-methyltetrahydrofuran 52.93
    n-hexyl acetate 29.29
    isooctane 0.66
    2-(2-butoxyethoxy)ethanol 59.07
    sec-butyl acetate 32.11
    tert-butyl acetate 40.34
    decalin 2.13
    glycerin 18.47
    diglyme 113.49
    acrylic acid 26.78
    isopropyl myristate 17.98
    n-butyric acid 22.0
    acetyl acetate 31.62
    di(2-ethylhexyl) phthalate 22.77
    ethyl propionate 45.48
    nitromethane 126.52
    1,2-diethoxyethane 58.79
    benzonitrile 58.77
    trioctyl phosphate 13.7
    1-bromopropane 22.71
    gamma-valerolactone 160.32
    n-decanol 9.1
    triethyl phosphate 27.67
    4-methyl-2-pentanol 8.57
    propionitrile 34.14
    vinylene carbonate 59.69
    1,1,2-trichlorotrifluoroethane 76.73
    DMS 57.52
    cumene 15.38
    2-octanol 7.21
    2-hexanone 52.64
    octyl acetate 21.01
    limonene 16.13
    1,2-dimethoxyethane 129.53
    ethyl orthosilicate 24.09
    tributyl phosphate 19.66
    diacetone alcohol 52.65
    N,N-dimethylaniline 52.18
    acrylonitrile 63.59
    aniline 41.76
    1,3-propanediol 16.53
    bromobenzene 38.81
    dibromomethane 47.33
    1,1,2,2-tetrachloroethane 87.37
    2-methyl-cyclohexyl acetate 33.85
    tetrabutyl urea 30.64
    diisobutyl methanol 10.96
    2-phenylethanol 36.34
    styrene 32.38
    dioctyl adipate 29.86
    dimethyl sulfate 101.94
    ethyl butyrate 36.36
    methyl lactate 37.59
    butyl lactate 24.12
    diethyl carbonate 30.71
    propanediol butyl ether 28.7
    triethyl orthoformate 29.61
    p-tert-butyltoluene 12.73
    methyl 4-tert-butylbenzoate 46.52
    morpholine 70.72
    tert-butylamine 10.69
    n-dodecanol 8.22
    dimethoxymethane 92.17
    ethylene carbonate 44.66
    cyrene 65.17
    2-ethoxyethyl acetate 46.05
    2-ethylhexyl acetate 31.23
    1,2,4-trichlorobenzene 52.16
    4-methylpyridine 93.31
    dibutyl ether 19.39
    2,6-dimethyl-4-heptanol 10.96
    DEF 78.0
    dimethyl isosorbide 86.72
    tetrachloroethylene 46.76
    eugenol 51.25
    triacetin 49.74
    span 80 34.17
    1,4-butanediol 11.99
    1,1-dichloroethane 46.83
    2-methyl-1-pentanol 19.61
    methyl formate 68.6
    2-methyl-1-butanol 12.7
    n-decane 1.3
    butyronitrile 25.39
    3,7-dimethyl-1-octanol 13.91
    1-chlorooctane 6.69
    1-chlorotetradecane 4.61
    n-nonane 0.99
    undecane 1.19
    tert-butylcyclohexane 2.01
    cyclooctane 0.32
    cyclopentanol 14.52
    tetrahydropyran 37.41
    tert-amyl methyl ether 31.8
    2,5,8-trioxanonane 99.57
    1-hexene 5.58
    2-isopropoxyethanol 42.42
    2,2,2-trifluoroethanol 21.06
    methyl butyrate 60.68

    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