2-(7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl)benzoxazole-5-sulphonamide

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  • Identifiers

    CAS number
    68427-35-0

    Molecular formula
    C20H19N3O5S

    SMILES
    CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C3=NC4=C(O3)C=CC(=C4)S(=O)(=O)N

    Safety labels

  • Odor profile

    Fragrance
    Odorless 66.93%
    Roasted 29.25%
    Savory 27.27%
    Cooked 27.2%
    Meaty 26.75%
    Grape 19.34%
    Burnt 19.12%
    Bitter 18.31%
    Milky 16.95%
    Fatty 15.27%

     

    Flavor
    Bitter 93.02%
    Odorless 29.38%
    Bland 21.85%
    Cedarleaf 19.11%
    Nitrile 18.91%
    Lovage 18.09%
    Sweet-like 17.92%
    Very strong 17.66%
    Taco 17.65%
    Bread crust 17.63%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    8.36 (weak base)

    Molecular weight
    413.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1227°C

    Flash point

    • 318.21 ˚C est.

  • Synonyms

    • 68427-35-0
    • 3-(5-(Aminosulfonyl)benzoxazol-2-yl)-7-(diethylamino)coumarin
    • 05ZE90DQA4
    • EINECS 270-393-3
    • 2-[7-(Diethylamino)-2-oxo-2H-1-benzopyran-3-yl]-5-benzoxazolesulfonamide
    • 5-Benzoxazolesulfonamide, 2-(7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl)-
    • 3-(5-(Aminosulfonyl)benzoxazolyl-2)-7-(diethylamino)coumarin
    • 3-[5-(Aminosulfonyl)benzoxazol-2-yl]-7-(diethylamino)coumarin
    • 2-(7-(Diethylamino)-2-oxo-2H-1-benzopyran-3-yl)benzoxazole-5-sulphonamide
    • 5-Benzoxazolesulfonamide, 2-[7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl]-
    • 2-[7-(DIETHYLAMINO)-2-OXO-2H-1-BENZOPYRAN-3-YL]BENZOXAZOLE-5-SULPHONAMIDE
    • 2-(7-(Diethylamino)-2-oxo-2H-1-benzopyran-3-yl)-5-benzoxazolesulfonamide
    • RefChem:459301
    • 5-Benzoxazolesulfonamide, 2-7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl-
    • Fluorescent yellow aa223
    • 2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-sulfonamide
    • Albert Yellow
    • SOLVENT YELLOW 172
    • UNII-05ZE90DQA4
    • DTXSID6041476
    • SCHEMBL24767599
    • CHEBI:183686
    • SDUIURJVOCHJCO-UHFFFAOYSA-N
    • MFCD00802591
    • NS00063666
    • Q27236147
    • 2-(7-(diethylamino)-2-oxo-2H-chromen-3-yl)benzo[d]oxazole-5-sulfonamide
    • 2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-sulonamide
    • 2-[7-(Diethylamino)-2-oxo-2H-1-benzopyran-3-yl]-1,3-benzoxazole-5-sulfonamide
    • 68427-35-0

  • Applications

    2-(7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl)benzoxazole-5-sulphonamide (CAS 68427-35-0) is a heteroaryl compound with a sulfonamide group and a diethylamino substituent, commonly considered as a precursor for fluorescent dyes and sensors. In practice, it is often used as an intermediate in the synthesis of heterocyclic dyes and fluorescent labeling agents; it may be employed as a colorant in coatings and inks, or incorporated into polymer formulations to impart color and fluorescence; it is evaluated for sensor and labeling applications in analytical chemistry and materials science.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.47
    methanol 0.74
    isopropanol 0.3
    water 0.01
    ethyl acetate 0.42
    n-propanol 0.41
    acetone 0.83
    n-butanol 0.26
    acetonitrile 0.52
    DMF 14.93
    toluene 0.03
    isobutanol 0.26
    1,4-dioxane 1.85
    methyl acetate 1.37
    THF 4.73
    2-butanone 2.0
    n-pentanol 0.15
    sec-butanol 0.39
    n-hexane 0.0
    ethylene glycol 0.88
    NMP 26.69
    cyclohexane 0.01
    DMSO 14.95
    n-butyl acetate 0.35
    n-octanol 0.04
    chloroform 0.85
    n-propyl acetate 0.45
    acetic acid 3.02
    dichloromethane 1.19
    cyclohexanone 1.93
    propylene glycol 1.27
    isopropyl acetate 0.23
    DMAc 31.67
    2-ethoxyethanol 2.73
    isopentanol 0.2
    n-heptane 0.0
    ethyl formate 0.74
    1,2-dichloroethane 0.58
    n-hexanol 0.06
    2-methoxyethanol 8.88
    isobutyl acetate 0.18
    tetrachloromethane 0.04
    n-pentyl acetate 0.23
    transcutol 4.63
    n-heptanol 0.07
    ethylbenzene 0.02
    MIBK 0.22
    2-propoxyethanol 1.96
    tert-butanol 0.19
    MTBE 0.11
    2-butoxyethanol 1.2
    propionic acid 1.47
    o-xylene 0.02
    formic acid 3.95
    diethyl ether 0.14
    m-xylene 0.02
    p-xylene 0.04
    chlorobenzene 0.09
    dimethyl carbonate 0.91
    n-octane 0.0
    formamide 8.37
    cyclopentanone 4.98
    2-pentanone 0.48
    anisole 0.17
    cyclopentyl methyl ether 0.28
    gamma-butyrolactone 7.38
    1-methoxy-2-propanol 3.33
    pyridine 1.94
    3-pentanone 0.45
    furfural 8.22
    n-dodecane 0.0
    diethylene glycol 3.02
    diisopropyl ether 0.02
    tert-amyl alcohol 0.25
    acetylacetone 1.1
    n-hexadecane 0.0
    acetophenone 0.46
    methyl propionate 0.79
    isopentyl acetate 0.31
    trichloroethylene 2.2
    n-nonanol 0.05
    cyclohexanol 0.2
    benzyl alcohol 0.32
    2-ethylhexanol 0.05
    isooctanol 0.07
    dipropyl ether 0.12
    1,2-dichlorobenzene 0.12
    ethyl lactate 0.75
    propylene carbonate 1.99
    n-methylformamide 5.29
    2-pentanol 0.11
    n-pentane 0.0
    1-propoxy-2-propanol 1.07
    1-methoxy-2-propyl acetate 0.92
    2-(2-methoxypropoxy) propanol 1.77
    mesitylene 0.01
    ε-caprolactone 2.1
    p-cymene 0.02
    epichlorohydrin 7.58
    1,1,1-trichloroethane 0.18
    2-aminoethanol 1.31
    morpholine-4-carbaldehyde 15.22
    sulfolane 13.02
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 1.23
    n-hexyl acetate 0.18
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 1.83
    sec-butyl acetate 0.22
    tert-butyl acetate 0.22
    decalin 0.0
    glycerin 4.63
    diglyme 5.25
    acrylic acid 2.4
    isopropyl myristate 0.08
    n-butyric acid 0.97
    acetyl acetate 0.35
    di(2-ethylhexyl) phthalate 0.27
    ethyl propionate 0.39
    nitromethane 10.09
    1,2-diethoxyethane 0.58
    benzonitrile 0.34
    trioctyl phosphate 0.12
    1-bromopropane 0.13
    gamma-valerolactone 15.78
    n-decanol 0.04
    triethyl phosphate 0.36
    4-methyl-2-pentanol 0.05
    propionitrile 0.41
    vinylene carbonate 2.0
    1,1,2-trichlorotrifluoroethane 8.87
    DMS 0.65
    cumene 0.02
    2-octanol 0.04
    2-hexanone 0.45
    octyl acetate 0.13
    limonene 0.03
    1,2-dimethoxyethane 4.59
    ethyl orthosilicate 0.28
    tributyl phosphate 0.2
    diacetone alcohol 0.88
    N,N-dimethylaniline 0.13
    acrylonitrile 1.14
    aniline 0.18
    1,3-propanediol 2.0
    bromobenzene 0.06
    dibromomethane 0.32
    1,1,2,2-tetrachloroethane 1.5
    2-methyl-cyclohexyl acetate 0.35
    tetrabutyl urea 0.4
    diisobutyl methanol 0.04
    2-phenylethanol 0.22
    styrene 0.03
    dioctyl adipate 0.3
    dimethyl sulfate 3.23
    ethyl butyrate 0.39
    methyl lactate 1.95
    butyl lactate 0.61
    diethyl carbonate 0.39
    propanediol butyl ether 0.88
    triethyl orthoformate 0.47
    p-tert-butyltoluene 0.02
    methyl 4-tert-butylbenzoate 0.61
    morpholine 3.42
    tert-butylamine 0.05
    n-dodecanol 0.03
    dimethoxymethane 2.28
    ethylene carbonate 1.13
    cyrene 3.5
    2-ethoxyethyl acetate 0.88
    2-ethylhexyl acetate 0.24
    1,2,4-trichlorobenzene 0.3
    4-methylpyridine 0.69
    dibutyl ether 0.08
    2,6-dimethyl-4-heptanol 0.04
    DEF 1.46
    dimethyl isosorbide 3.21
    tetrachloroethylene 0.61
    eugenol 1.05
    triacetin 0.83
    span 80 0.81
    1,4-butanediol 0.52
    1,1-dichloroethane 0.24
    2-methyl-1-pentanol 0.15
    methyl formate 3.08
    2-methyl-1-butanol 0.25
    n-decane 0.0
    butyronitrile 0.27
    3,7-dimethyl-1-octanol 0.04
    1-chlorooctane 0.02
    1-chlorotetradecane 0.01
    n-nonane 0.0
    undecane 0.0
    tert-butylcyclohexane 0.0
    cyclooctane 0.0
    cyclopentanol 0.65
    tetrahydropyran 0.53
    tert-amyl methyl ether 0.12
    2,5,8-trioxanonane 3.66
    1-hexene 0.02
    2-isopropoxyethanol 1.1
    2,2,2-trifluoroethanol 1.66
    methyl butyrate 0.71

    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