2-Methylbenzoxazole

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  • Identifiers

    CAS number
    95-21-6

    Molecular formula
    C8H7NO

    SMILES
    CC1=NC2=CC=CC=C2O1

    Safety labels

    Flammable
    Flammable

    Corrosive
    Corrosive

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sweet 67.42%
    Floral 59.53%
    Burnt 48.46%
    Nutty 46.08%
    Meaty 44.32%
    Phenolic 43.1%
    Animal 40.46%
    Tobacco 40.45%
    Powdery 40.44%
    Roasted 40.1%

     

    Flavor
    Nutty 55.62%
    Coffee 54.4%
    Roasted 50.19%
    Cocoa 43.54%
    Chocolate 37.32%
    Burnt 37.18%
    Musty 35.87%
    Bitter 33.73%
    Vegetable 32.89%
    Roast 31.07%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    5.64 (weak acid)

    Molecular weight
    133.15 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    207°C

    Melting point expt.

    • 9.5 °C

    Flash point

    • 80.94 ˚C est.

    Solubility expt.

    • Insoluble in water
    • Soluble (in ethanol)

  • Synonyms

    • 2-Methylbenzoxazole
    • 95-21-6
    • 2-Methylbenzo[d]oxazole
    • 2-Methyl-1,3-benzoxazole
    • 2-Methylbenzoxazol
    • BENZOXAZOLE, 2-METHYL-
    • 2-methyl-benzoxazole
    • 2-Methyl-4,5-benzoxazole
    • USAF EK-982
    • 2-Methyl-4,5-benzo-oxazole
    • 2-Methylbenzoxazol [Czech]
    • Benzoxazole, methyl-
    • 2-methyl-benzooxazole
    • NSC 3824
    • EINECS 202-399-9
    • MFCD00005771
    • Z0P021V3TI
    • NSC-3824
    • CHEBI:51603
    • DTXSID50870432
    • 92609-49-9
    • 2-METHYL-4,5-BENZO-OXAZOLE [FHFI]
    • 2-Methylbenzoxazole, 99%
    • UNII-Z0P021V3TI
    • 2Methylbenzoxazol
    • Benzoxazole, 2methyl
    • 2Methyl1,3benzoxazole
    • SCHEMBL129661
    • 2-Methyl-1,3-benzoxazole #
    • SCHEMBL11209434
    • WLN: T56 BN DOJ C1
    • DTXCID90818156
    • NSC3824
    • AC1636
    • AKOS000120967
    • DS-7378
    • FM75382
    • HY-W038287
    • AC-19517
    • PD158366
    • SY048477
    • DB-057567
    • CS-0095153
    • M0557
    • NS00012852
    • EN300-16572
    • Q27122675
    • F0001-2269
    • 202-399-9

  • Applications

    2-Methylbenzoxazole (CAS 95-21-6) is a benzoxazole derivative used primarily as an intermediate in pharmaceutical and agrochemical synthesis; it also serves as a building block for dyes and pigments. It is explored as a precursor for specialty polymers, including polybenzoxazole-type materials, and has potential as a component in organic electronics and fluorescence-based materials. In medicinal chemistry research, it is commonly considered a molecular scaffold for benzoxazole-containing compounds.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 176.68
    methanol 288.96
    isopropanol 122.08
    water 6.72
    ethyl acetate 168.0
    n-propanol 142.58
    acetone 283.62
    n-butanol 125.25
    acetonitrile 169.41
    DMF 523.21
    toluene 74.62
    isobutanol 115.18
    1,4-dioxane 446.79
    methyl acetate 204.82
    THF 480.52
    2-butanone 206.2
    n-pentanol 117.47
    sec-butanol 127.58
    n-hexane 40.32
    ethylene glycol 123.76
    NMP 425.3
    cyclohexane 25.65
    DMSO 545.24
    n-butyl acetate 107.97
    n-octanol 104.57
    chloroform 348.75
    n-propyl acetate 129.06
    acetic acid 158.72
    dichloromethane 446.63
    cyclohexanone 228.38
    propylene glycol 104.69
    isopropyl acetate 101.37
    DMAc 415.95
    2-ethoxyethanol 261.85
    isopentanol 106.19
    n-heptane 24.74
    ethyl formate 126.23
    1,2-dichloroethane 252.15
    n-hexanol 111.32
    2-methoxyethanol 382.0
    isobutyl acetate 94.61
    tetrachloromethane 63.11
    n-pentyl acetate 110.75
    transcutol 488.26
    n-heptanol 71.8
    ethylbenzene 67.55
    MIBK 116.21
    2-propoxyethanol 265.91
    tert-butanol 127.27
    MTBE 148.3
    2-butoxyethanol 149.35
    propionic acid 136.78
    o-xylene 62.67
    formic acid 88.57
    diethyl ether 181.73
    m-xylene 64.89
    p-xylene 88.54
    chlorobenzene 121.91
    dimethyl carbonate 155.59
    n-octane 17.86
    formamide 125.93
    cyclopentanone 344.17
    2-pentanone 162.18
    anisole 178.41
    cyclopentyl methyl ether 207.99
    gamma-butyrolactone 392.25
    1-methoxy-2-propanol 269.75
    pyridine 202.74
    3-pentanone 147.9
    furfural 326.8
    n-dodecane 19.47
    diethylene glycol 270.17
    diisopropyl ether 64.49
    tert-amyl alcohol 127.46
    acetylacetone 229.09
    n-hexadecane 21.47
    acetophenone 144.5
    methyl propionate 187.21
    isopentyl acetate 101.45
    trichloroethylene 343.89
    n-nonanol 91.08
    cyclohexanol 106.44
    benzyl alcohol 118.07
    2-ethylhexanol 76.46
    isooctanol 66.47
    dipropyl ether 107.33
    1,2-dichlorobenzene 130.0
    ethyl lactate 107.27
    propylene carbonate 198.99
    n-methylformamide 215.92
    2-pentanol 89.62
    n-pentane 23.7
    1-propoxy-2-propanol 153.8
    1-methoxy-2-propyl acetate 141.6
    2-(2-methoxypropoxy) propanol 162.31
    mesitylene 46.09
    ε-caprolactone 206.48
    p-cymene 45.36
    epichlorohydrin 408.58
    1,1,1-trichloroethane 164.85
    2-aminoethanol 147.53
    morpholine-4-carbaldehyde 441.31
    sulfolane 457.28
    2,2,4-trimethylpentane 18.54
    2-methyltetrahydrofuran 271.93
    n-hexyl acetate 172.8
    isooctane 13.76
    2-(2-butoxyethoxy)ethanol 218.49
    sec-butyl acetate 89.01
    tert-butyl acetate 120.71
    decalin 29.12
    glycerin 177.88
    diglyme 350.33
    acrylic acid 139.26
    isopropyl myristate 79.86
    n-butyric acid 134.12
    acetyl acetate 117.76
    di(2-ethylhexyl) phthalate 77.65
    ethyl propionate 144.16
    nitromethane 323.89
    1,2-diethoxyethane 177.07
    benzonitrile 135.49
    trioctyl phosphate 64.5
    1-bromopropane 143.79
    gamma-valerolactone 400.41
    n-decanol 75.42
    triethyl phosphate 67.48
    4-methyl-2-pentanol 63.62
    propionitrile 131.1
    vinylene carbonate 194.46
    1,1,2-trichlorotrifluoroethane 221.81
    DMS 185.3
    cumene 61.08
    2-octanol 69.99
    2-hexanone 146.8
    octyl acetate 101.07
    limonene 60.07
    1,2-dimethoxyethane 438.84
    ethyl orthosilicate 65.2
    tributyl phosphate 73.64
    diacetone alcohol 139.93
    N,N-dimethylaniline 134.27
    acrylonitrile 176.64
    aniline 103.62
    1,3-propanediol 167.7
    bromobenzene 124.58
    dibromomethane 261.2
    1,1,2,2-tetrachloroethane 268.37
    2-methyl-cyclohexyl acetate 90.87
    tetrabutyl urea 102.44
    diisobutyl methanol 50.75
    2-phenylethanol 106.49
    styrene 80.81
    dioctyl adipate 101.98
    dimethyl sulfate 254.26
    ethyl butyrate 98.99
    methyl lactate 137.25
    butyl lactate 96.72
    diethyl carbonate 83.82
    propanediol butyl ether 161.28
    triethyl orthoformate 79.56
    p-tert-butyltoluene 44.77
    methyl 4-tert-butylbenzoate 137.25
    morpholine 332.7
    tert-butylamine 89.72
    n-dodecanol 63.73
    dimethoxymethane 388.27
    ethylene carbonate 161.54
    cyrene 158.54
    2-ethoxyethyl acetate 153.26
    2-ethylhexyl acetate 84.48
    1,2,4-trichlorobenzene 147.92
    4-methylpyridine 188.13
    dibutyl ether 122.43
    2,6-dimethyl-4-heptanol 50.75
    DEF 218.69
    dimethyl isosorbide 244.33
    tetrachloroethylene 182.88
    eugenol 158.31
    triacetin 160.34
    span 80 125.88
    1,4-butanediol 111.13
    1,1-dichloroethane 191.56
    2-methyl-1-pentanol 108.67
    methyl formate 207.68
    2-methyl-1-butanol 113.6
    n-decane 26.78
    butyronitrile 120.48
    3,7-dimethyl-1-octanol 90.83
    1-chlorooctane 79.91
    1-chlorotetradecane 41.56
    n-nonane 26.96
    undecane 22.5
    tert-butylcyclohexane 29.12
    cyclooctane 13.15
    cyclopentanol 139.96
    tetrahydropyran 239.96
    tert-amyl methyl ether 125.05
    2,5,8-trioxanonane 274.24
    1-hexene 93.97
    2-isopropoxyethanol 175.29
    2,2,2-trifluoroethanol 86.97
    methyl butyrate 171.25

    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