Benzoxazole, 2-methyl-5-phenyl-

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  • Identifiers

    CAS number
    61931-68-8

    Molecular formula
    C14H11NO

    SMILES
    CC1=NC2=C(O1)C=CC(=C2)C3=CC=CC=C3

    Safety labels

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Floral 75.22%
    Animal 45.75%
    Fruity 42.99%
    Sweet 41.69%
    Neroli 36.7%
    Orange 32.37%
    Powdery 31.98%
    Burnt 31.95%
    Honey 30.53%
    Phenolic 29.39%

     

    Flavor
    Bitter 63.37%
    Animal 25.71%
    Very strong 25.63%
    Coffee 25.36%
    Fecal 25.19%
    Indole 24.73%
    Moth ball 24.51%
    Naphthelene 24.46%
    Musty 22.61%
    Cereal 22.1%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.8

    pKa est.
    6.38 (neutral)

    Molecular weight
    209.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    362°C

    Flash point

    • 159.19 ˚C est.

  • Synonyms

    • 2-Methyl-5-phenylbenzoxazole
    • 61931-68-8
    • Benzoxazole, 2-methyl-5-phenyl-
    • EINECS 263-330-6
    • DTXSID6069531
    • RefChem:566389
    • DTXCID9043194
    • 263-330-6
    • 2-Methyl-5-phenylbenzo[d]oxazole
    • 2-Methyl-5-phenyl-1,3-benzoxazole
    • MFCD00005772
    • 2-methyl-5-phenyl benzoxazole
    • CBDivE_002222
    • MLS000052992
    • 2-methyl-5-phenylbenzooxazole
    • 2-Methyl-5-phenyl-benzoxazole
    • SCHEMBL1634416
    • CHEMBL1612963
    • SCHEMBL30612644
    • HMS2386E22
    • 2-Methyl-5-phenylbenzoxazole, 97%
    • SBB042413
    • STK792956
    • AKOS000120138
    • 2-Methyl-5-phenyl-1,3-benzoxazole #
    • AC-19516
    • BS-22934
    • SMR000068948
    • SY051666
    • M1244
    • NS00034851
    • ST50135387
    • EN300-20731
    • D91470
    • 931M688
    • SR-01000414405
    • SR-01000414405-1
    • InChI=1/C14H11NO/c1-10-15-13-9-12(7-8-14(13)16-10)11-5-3-2-4-6-11/h2-9H,1H
    • 61931-68-8

  • Applications

    Chemical name: Benzoxazole, 2-methyl-5-phenyl-; CAS number: 61931-68-8. It is commonly used as a synthetic intermediate for pharmaceutical and agrochemical compounds; as a precursor for dyes and pigments used in coatings and inks; as a building block for materials in organic electronics and optoelectronic devices; and as a functional unit in specialty polymers for advanced coatings and related electronic applications.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 30.31
    methanol 36.6
    isopropanol 13.67
    water 0.07
    ethyl acetate 37.63
    n-propanol 27.83
    acetone 58.11
    n-butanol 23.29
    acetonitrile 26.15
    DMF 221.8
    toluene 15.15
    isobutanol 20.03
    1,4-dioxane 128.21
    methyl acetate 60.61
    THF 224.39
    2-butanone 69.05
    n-pentanol 22.64
    sec-butanol 22.21
    n-hexane 0.95
    ethylene glycol 20.93
    NMP 146.37
    cyclohexane 0.8
    DMSO 167.58
    n-butyl acetate 32.95
    n-octanol 7.81
    chloroform 112.73
    n-propyl acetate 34.08
    acetic acid 36.76
    dichloromethane 144.36
    cyclohexanone 75.4
    propylene glycol 24.99
    isopropyl acetate 25.38
    DMAc 244.98
    2-ethoxyethanol 75.9
    isopentanol 25.42
    n-heptane 0.81
    ethyl formate 23.82
    1,2-dichloroethane 95.95
    n-hexanol 17.3
    2-methoxyethanol 112.43
    isobutyl acetate 29.84
    tetrachloromethane 5.47
    n-pentyl acetate 21.65
    transcutol 376.72
    n-heptanol 9.51
    ethylbenzene 13.34
    MIBK 30.08
    2-propoxyethanol 71.41
    tert-butanol 18.54
    MTBE 34.02
    2-butoxyethanol 37.14
    propionic acid 31.51
    o-xylene 10.16
    formic acid 20.89
    diethyl ether 33.61
    m-xylene 8.03
    p-xylene 16.87
    chlorobenzene 32.45
    dimethyl carbonate 48.15
    n-octane 0.49
    formamide 49.83
    cyclopentanone 132.97
    2-pentanone 37.78
    anisole 67.86
    cyclopentyl methyl ether 48.75
    gamma-butyrolactone 141.3
    1-methoxy-2-propanol 70.51
    pyridine 101.7
    3-pentanone 41.19
    furfural 132.15
    n-dodecane 0.69
    diethylene glycol 76.19
    diisopropyl ether 9.08
    tert-amyl alcohol 26.41
    acetylacetone 67.07
    n-hexadecane 0.81
    acetophenone 50.15
    methyl propionate 49.89
    isopentyl acetate 38.99
    trichloroethylene 198.49
    n-nonanol 8.96
    cyclohexanol 19.31
    benzyl alcohol 42.78
    2-ethylhexanol 15.1
    isooctanol 10.27
    dipropyl ether 21.08
    1,2-dichlorobenzene 34.85
    ethyl lactate 27.02
    propylene carbonate 57.99
    n-methylformamide 58.22
    2-pentanol 13.36
    n-pentane 0.46
    1-propoxy-2-propanol 43.81
    1-methoxy-2-propyl acetate 57.89
    2-(2-methoxypropoxy) propanol 67.3
    mesitylene 5.29
    ε-caprolactone 68.19
    p-cymene 8.86
    epichlorohydrin 231.43
    1,1,1-trichloroethane 38.04
    2-aminoethanol 34.45
    morpholine-4-carbaldehyde 179.27
    sulfolane 169.59
    2,2,4-trimethylpentane 1.36
    2-methyltetrahydrofuran 94.85
    n-hexyl acetate 28.8
    isooctane 0.65
    2-(2-butoxyethoxy)ethanol 81.95
    sec-butyl acetate 27.93
    tert-butyl acetate 34.72
    decalin 2.31
    glycerin 50.66
    diglyme 169.48
    acrylic acid 38.36
    isopropyl myristate 16.22
    n-butyric acid 33.64
    acetyl acetate 29.32
    di(2-ethylhexyl) phthalate 23.41
    ethyl propionate 35.62
    nitromethane 103.33
    1,2-diethoxyethane 75.4
    benzonitrile 33.93
    trioctyl phosphate 12.54
    1-bromopropane 29.81
    gamma-valerolactone 176.68
    n-decanol 7.51
    triethyl phosphate 25.16
    4-methyl-2-pentanol 11.54
    propionitrile 26.34
    vinylene carbonate 61.6
    1,1,2-trichlorotrifluoroethane 122.76
    DMS 63.03
    cumene 10.97
    2-octanol 6.34
    2-hexanone 38.48
    octyl acetate 19.43
    limonene 11.11
    1,2-dimethoxyethane 133.85
    ethyl orthosilicate 24.11
    tributyl phosphate 18.23
    diacetone alcohol 45.86
    N,N-dimethylaniline 38.74
    acrylonitrile 43.26
    aniline 34.57
    1,3-propanediol 38.22
    bromobenzene 31.56
    dibromomethane 64.1
    1,1,2,2-tetrachloroethane 135.29
    2-methyl-cyclohexyl acetate 34.54
    tetrabutyl urea 25.22
    diisobutyl methanol 10.44
    2-phenylethanol 34.59
    styrene 18.06
    dioctyl adipate 30.74
    dimethyl sulfate 85.99
    ethyl butyrate 29.16
    methyl lactate 38.07
    butyl lactate 26.03
    diethyl carbonate 26.65
    propanediol butyl ether 34.03
    triethyl orthoformate 28.92
    p-tert-butyltoluene 8.49
    methyl 4-tert-butylbenzoate 41.39
    morpholine 136.75
    tert-butylamine 10.11
    n-dodecanol 6.51
    dimethoxymethane 115.73
    ethylene carbonate 45.14
    cyrene 61.6
    2-ethoxyethyl acetate 54.59
    2-ethylhexyl acetate 32.41
    1,2,4-trichlorobenzene 51.06
    4-methylpyridine 65.24
    dibutyl ether 18.63
    2,6-dimethyl-4-heptanol 10.44
    DEF 60.84
    dimethyl isosorbide 101.19
    tetrachloroethylene 65.12
    eugenol 51.22
    triacetin 52.3
    span 80 39.53
    1,4-butanediol 19.56
    1,1-dichloroethane 42.07
    2-methyl-1-pentanol 28.55
    methyl formate 47.54
    2-methyl-1-butanol 27.93
    n-decane 0.92
    butyronitrile 21.8
    3,7-dimethyl-1-octanol 12.31
    1-chlorooctane 6.47
    1-chlorotetradecane 3.79
    n-nonane 0.71
    undecane 0.78
    tert-butylcyclohexane 2.15
    cyclooctane 0.39
    cyclopentanol 24.69
    tetrahydropyran 66.94
    tert-amyl methyl ether 33.33
    2,5,8-trioxanonane 119.39
    1-hexene 7.61
    2-isopropoxyethanol 50.47
    2,2,2-trifluoroethanol 19.84
    methyl butyrate 40.69

    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