2-Phenyl-1,3-oxazole

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  • Identifiers

    CAS number
    20662-88-8

    Molecular formula
    C9H7NO

    SMILES
    C1=CC=C(C=C1)C2=NC=CO2

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sweet 52.95%
    Burnt 51.05%
    Earthy 48.68%
    Nutty 43.27%
    Musty 41.06%
    Pungent 40.96%
    Animal 37.0%
    Green 36.19%
    Vegetable 35.98%
    Herbal 35.45%

     

    Flavor
    Nutty 43.2%
    Green 42.66%
    Sweet 41.17%
    Tobacco 41.06%
    Coffee 40.39%
    Earthy 37.91%
    Bitter 36.16%
    Musty 33.92%
    Vegetable 32.98%
    Herbal 32.73%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.0

    pKa est.
    5.66 (weak acid)

    Molecular weight
    145.16 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    224°C

    Flash point

    • 101.9 ˚C est.

  • Synonyms

    • 2-Phenyl-1,3-oxazole
    • RefChem:477979
    • 836-349-8
    • 2-Phenyloxazole
    • 20662-88-8
    • Oxazole, 2-phenyl-
    • 2-phenyl-oxazole
    • MFCD00461764
    • phenyloxazole
    • phenyl oxazole
    • 2-Phenyl-1,3-oxazole #
    • SCHEMBL67807
    • SCHEMBL301469
    • SCHEMBL533033
    • SCHEMBL577755
    • SCHEMBL1115187
    • SCHEMBL1152211
    • SCHEMBL3198079
    • DTXSID70343355
    • AKOS006275253
    • AS-33249
    • SY109230
    • DB-365234
    • EN300-113674
    • F239714
    • InChI=1/C9H7NO/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-7
    • 20662-88-8

  • Applications

    2-Phenyl-1,3-oxazole (CAS 20662-88-8) is primarily used as a synthetic building block in organic chemistry. It serves as an intermediate for the preparation of more complex heterocycles employed in pharmaceutical and agrochemical research. It also provides a scaffold for medicinal chemistry programs to construct drug-like fragments. In materials science, it can act as a precursor for functionalized oxazole-containing polymers or dyes/pigments used in coatings and inks. It is sometimes explored as a reactive intermediate in synthetic diversification and cross-coupling approaches in research settings. Applications are typically as an intermediate or building block and are subject to formulation-specific considerations and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 349.92
    methanol 351.22
    isopropanol 211.25
    water 2.66
    ethyl acetate 177.49
    n-propanol 250.72
    acetone 326.02
    n-butanol 195.51
    acetonitrile 305.6
    DMF 833.62
    toluene 149.42
    isobutanol 171.01
    1,4-dioxane 284.68
    methyl acetate 204.13
    THF 353.64
    2-butanone 249.54
    n-pentanol 167.62
    sec-butanol 188.5
    n-hexane 20.39
    ethylene glycol 129.48
    NMP 403.94
    cyclohexane 36.45
    DMSO 815.91
    n-butyl acetate 129.94
    n-octanol 137.09
    chloroform 689.55
    n-propyl acetate 138.83
    acetic acid 238.94
    dichloromethane 945.28
    cyclohexanone 306.99
    propylene glycol 125.31
    isopropyl acetate 95.12
    DMAc 532.21
    2-ethoxyethanol 229.2
    isopentanol 144.79
    n-heptane 35.68
    ethyl formate 242.32
    1,2-dichloroethane 451.52
    n-hexanol 149.16
    2-methoxyethanol 359.45
    isobutyl acetate 85.14
    tetrachloromethane 79.15
    n-pentyl acetate 113.68
    transcutol 542.87
    n-heptanol 102.27
    ethylbenzene 100.15
    MIBK 119.41
    2-propoxyethanol 206.43
    tert-butanol 172.38
    MTBE 114.19
    2-butoxyethanol 156.89
    propionic acid 194.04
    o-xylene 106.32
    formic acid 85.12
    diethyl ether 155.98
    m-xylene 97.95
    p-xylene 123.47
    chlorobenzene 198.38
    dimethyl carbonate 131.57
    n-octane 19.76
    formamide 226.51
    cyclopentanone 344.68
    2-pentanone 187.79
    anisole 189.78
    cyclopentyl methyl ether 160.02
    gamma-butyrolactone 357.65
    1-methoxy-2-propanol 252.9
    pyridine 414.65
    3-pentanone 153.78
    furfural 371.11
    n-dodecane 22.63
    diethylene glycol 171.22
    diisopropyl ether 47.38
    tert-amyl alcohol 145.96
    acetylacetone 183.69
    n-hexadecane 24.54
    acetophenone 185.37
    methyl propionate 183.3
    isopentyl acetate 106.95
    trichloroethylene 719.63
    n-nonanol 116.04
    cyclohexanol 146.47
    benzyl alcohol 171.34
    2-ethylhexanol 100.46
    isooctanol 82.97
    dipropyl ether 133.75
    1,2-dichlorobenzene 183.6
    ethyl lactate 102.31
    propylene carbonate 231.15
    n-methylformamide 387.58
    2-pentanol 113.43
    n-pentane 25.45
    1-propoxy-2-propanol 159.51
    1-methoxy-2-propyl acetate 115.19
    2-(2-methoxypropoxy) propanol 163.73
    mesitylene 62.52
    ε-caprolactone 225.29
    p-cymene 71.21
    epichlorohydrin 434.92
    1,1,1-trichloroethane 263.77
    2-aminoethanol 198.51
    morpholine-4-carbaldehyde 351.62
    sulfolane 461.57
    2,2,4-trimethylpentane 15.45
    2-methyltetrahydrofuran 231.82
    n-hexyl acetate 168.82
    isooctane 12.67
    2-(2-butoxyethoxy)ethanol 213.28
    sec-butyl acetate 80.08
    tert-butyl acetate 91.69
    decalin 23.99
    glycerin 152.76
    diglyme 391.93
    acrylic acid 185.43
    isopropyl myristate 80.68
    n-butyric acid 219.76
    acetyl acetate 97.97
    di(2-ethylhexyl) phthalate 76.66
    ethyl propionate 127.36
    nitromethane 396.08
    1,2-diethoxyethane 173.37
    benzonitrile 230.87
    trioctyl phosphate 61.19
    1-bromopropane 245.62
    gamma-valerolactone 336.77
    n-decanol 93.29
    triethyl phosphate 65.8
    4-methyl-2-pentanol 66.69
    propionitrile 278.65
    vinylene carbonate 243.77
    1,1,2-trichlorotrifluoroethane 270.11
    DMS 122.2
    cumene 70.54
    2-octanol 78.79
    2-hexanone 148.5
    octyl acetate 101.01
    limonene 89.59
    1,2-dimethoxyethane 390.91
    ethyl orthosilicate 60.18
    tributyl phosphate 67.61
    diacetone alcohol 138.47
    N,N-dimethylaniline 144.95
    acrylonitrile 382.74
    aniline 177.97
    1,3-propanediol 206.11
    bromobenzene 215.16
    dibromomethane 572.77
    1,1,2,2-tetrachloroethane 478.01
    2-methyl-cyclohexyl acetate 93.34
    tetrabutyl urea 110.76
    diisobutyl methanol 63.66
    2-phenylethanol 131.61
    styrene 130.85
    dioctyl adipate 111.15
    dimethyl sulfate 185.18
    ethyl butyrate 129.5
    methyl lactate 138.7
    butyl lactate 102.65
    diethyl carbonate 99.8
    propanediol butyl ether 160.52
    triethyl orthoformate 84.88
    p-tert-butyltoluene 63.17
    methyl 4-tert-butylbenzoate 153.65
    morpholine 300.31
    tert-butylamine 119.28
    n-dodecanol 77.9
    dimethoxymethane 348.49
    ethylene carbonate 193.14
    cyrene 142.47
    2-ethoxyethyl acetate 133.24
    2-ethylhexyl acetate 82.87
    1,2,4-trichlorobenzene 192.17
    4-methylpyridine 333.96
    dibutyl ether 141.19
    2,6-dimethyl-4-heptanol 63.66
    DEF 280.93
    dimethyl isosorbide 195.6
    tetrachloroethylene 327.27
    eugenol 152.77
    triacetin 145.41
    span 80 136.24
    1,4-butanediol 118.79
    1,1-dichloroethane 366.59
    2-methyl-1-pentanol 128.0
    methyl formate 288.8
    2-methyl-1-butanol 142.56
    n-decane 31.44
    butyronitrile 264.05
    3,7-dimethyl-1-octanol 108.44
    1-chlorooctane 102.45
    1-chlorotetradecane 48.37
    n-nonane 30.4
    undecane 26.3
    tert-butylcyclohexane 21.8
    cyclooctane 14.5
    cyclopentanol 178.24
    tetrahydropyran 242.24
    tert-amyl methyl ether 96.0
    2,5,8-trioxanonane 278.47
    1-hexene 80.02
    2-isopropoxyethanol 152.69
    2,2,2-trifluoroethanol 91.48
    methyl butyrate 186.99

    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