2-(1,3-Dioxobenzo[de]isoquinolin-2-yl)-2-phenylacetic acid

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  • Identifiers

    CAS number
    5962-66-3

    Molecular formula
    C20H13NO4

    SMILES
    C1=CC=C(C=C1)C(C(=O)O)N2C(=O)C3=CC=CC4=C3C(=CC=C4)C2=O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 41.24%
    Fruity 39.88%
    Balsamic 33.97%
    Sweet 33.66%
    Bitter 31.26%
    Honey 29.9%
    Grape 29.41%
    Green 26.95%
    Floral 26.12%
    Powdery 24.24%

     

    Flavor
    Bitter 91.05%
    Odorless 35.78%
    Bland 20.43%
    Nitrile 19.61%
    Sweet-like 18.49%
    Lovage 18.33%
    Cedarleaf 18.23%
    Very strong 17.94%
    Indole 17.78%
    Broom 17.53%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    3.4

    pKa est.
    5.75 (weak acid)

    Molecular weight
    331.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    676°C

    Flash point

    • 280.98 ˚C est.

  • Synonyms

    • 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-phenylacetic acid
    • (1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)(phenyl)acetic acid
    • 5962-66-3
    • CBMicro_008913
    • MLS001209382
    • CHEMBL1542996
    • SCHEMBL25583422
    • DTXSID20387027
    • HMS2823J22
    • (1,3-Dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-phenyl-acetic acid
    • SMSF0010231
    • STK508696
    • AKOS000622055
    • AKOS024288837
    • SMR000516620
    • BIM-0008824.P001
    • ST50250670
    • AG-205/11187140
    • SR-01000517081
    • SR-01000517081-1
    • 2-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)-2-phenylacetic acid
    • 5962-66-3

  • Applications

    2-(1,3-Dioxobenzo[de]isoquinolin-2-yl)-2-phenylacetic acid, CAS 5962-66-3, is commonly used as an intermediate in the synthesis of heterocyclic compounds for pharmaceutical research; it also serves as a pigment/dye precursor and building block for fluorescent materials used in coatings and inks; the rigid polycyclic aromatic framework provides a suitable scaffold for polymer formulations and specialty plastics to enhance thermal stability; in the field of organic electronics, it shows potential as a component in organic semiconductors and OLEDs; it can be used in coatings and inks as a colorant precursor or reactive additive; and in analytical chemistry it can be employed as a starting material for derivative synthesis or as a reference standard in research.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.56
    methanol 0.58
    isopropanol 0.31
    water 0.01
    ethyl acetate 1.43
    n-propanol 0.5
    acetone 1.96
    n-butanol 0.42
    acetonitrile 1.2
    DMF 24.43
    toluene 1.64
    isobutanol 0.33
    1,4-dioxane 4.9
    methyl acetate 2.58
    THF 11.29
    2-butanone 3.05
    n-pentanol 0.44
    sec-butanol 0.29
    n-hexane 0.01
    ethylene glycol 0.74
    NMP 28.72
    cyclohexane 0.03
    DMSO 10.46
    n-butyl acetate 2.55
    n-octanol 0.54
    chloroform 1.51
    n-propyl acetate 1.58
    acetic acid 2.19
    dichloromethane 2.22
    cyclohexanone 6.66
    propylene glycol 0.36
    isopropyl acetate 1.42
    DMAc 43.58
    2-ethoxyethanol 2.07
    isopentanol 0.49
    n-heptane 0.03
    ethyl formate 1.24
    1,2-dichloroethane 2.52
    n-hexanol 0.67
    2-methoxyethanol 4.57
    isobutyl acetate 1.15
    tetrachloromethane 0.19
    n-pentyl acetate 2.4
    transcutol 4.85
    n-heptanol 0.86
    ethylbenzene 0.96
    MIBK 1.65
    2-propoxyethanol 4.86
    tert-butanol 0.48
    MTBE 0.41
    2-butoxyethanol 3.73
    propionic acid 1.42
    o-xylene 1.5
    formic acid 2.23
    diethyl ether 0.48
    m-xylene 1.02
    p-xylene 1.35
    chlorobenzene 1.7
    dimethyl carbonate 5.85
    n-octane 0.03
    formamide 4.92
    cyclopentanone 11.06
    2-pentanone 1.83
    anisole 2.28
    cyclopentyl methyl ether 2.2
    gamma-butyrolactone 12.23
    1-methoxy-2-propanol 2.7
    pyridine 9.41
    3-pentanone 2.15
    furfural 11.54
    n-dodecane 0.05
    diethylene glycol 5.17
    diisopropyl ether 0.21
    tert-amyl alcohol 0.43
    acetylacetone 4.06
    n-hexadecane 0.07
    acetophenone 4.99
    methyl propionate 3.1
    isopentyl acetate 2.93
    trichloroethylene 6.97
    n-nonanol 0.77
    cyclohexanol 0.6
    benzyl alcohol 2.44
    2-ethylhexanol 0.76
    isooctanol 0.87
    dipropyl ether 0.99
    1,2-dichlorobenzene 2.19
    ethyl lactate 1.87
    propylene carbonate 4.19
    n-methylformamide 5.0
    2-pentanol 0.24
    n-pentane 0.01
    1-propoxy-2-propanol 2.78
    1-methoxy-2-propyl acetate 5.5
    2-(2-methoxypropoxy) propanol 4.14
    mesitylene 0.64
    ε-caprolactone 6.2
    p-cymene 1.15
    epichlorohydrin 12.15
    1,1,1-trichloroethane 1.04
    2-aminoethanol 0.85
    morpholine-4-carbaldehyde 18.4
    sulfolane 18.26
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 2.96
    n-hexyl acetate 2.25
    isooctane 0.02
    2-(2-butoxyethoxy)ethanol 4.4
    sec-butyl acetate 1.44
    tert-butyl acetate 2.06
    decalin 0.06
    glycerin 1.68
    diglyme 9.67
    acrylic acid 2.57
    isopropyl myristate 1.45
    n-butyric acid 1.34
    acetyl acetate 1.63
    di(2-ethylhexyl) phthalate 2.34
    ethyl propionate 1.92
    nitromethane 6.48
    1,2-diethoxyethane 2.54
    benzonitrile 3.78
    trioctyl phosphate 1.48
    1-bromopropane 0.54
    gamma-valerolactone 15.54
    n-decanol 0.62
    triethyl phosphate 2.57
    4-methyl-2-pentanol 0.3
    propionitrile 1.68
    vinylene carbonate 5.05
    1,1,2-trichlorotrifluoroethane 9.45
    DMS 5.37
    cumene 0.78
    2-octanol 0.47
    2-hexanone 1.95
    octyl acetate 1.79
    limonene 0.98
    1,2-dimethoxyethane 5.42
    ethyl orthosilicate 2.19
    tributyl phosphate 1.62
    diacetone alcohol 3.59
    N,N-dimethylaniline 2.47
    acrylonitrile 4.06
    aniline 2.47
    1,3-propanediol 1.31
    bromobenzene 1.56
    dibromomethane 0.83
    1,1,2,2-tetrachloroethane 4.65
    2-methyl-cyclohexyl acetate 2.99
    tetrabutyl urea 3.48
    diisobutyl methanol 0.6
    2-phenylethanol 3.77
    styrene 1.08
    dioctyl adipate 2.48
    dimethyl sulfate 12.33
    ethyl butyrate 2.12
    methyl lactate 3.33
    butyl lactate 2.33
    diethyl carbonate 2.16
    propanediol butyl ether 1.69
    triethyl orthoformate 2.31
    p-tert-butyltoluene 0.94
    methyl 4-tert-butylbenzoate 5.41
    morpholine 5.05
    tert-butylamine 0.22
    n-dodecanol 0.52
    dimethoxymethane 7.03
    ethylene carbonate 3.63
    cyrene 6.27
    2-ethoxyethyl acetate 4.17
    2-ethylhexyl acetate 2.71
    1,2,4-trichlorobenzene 3.69
    4-methylpyridine 6.66
    dibutyl ether 0.82
    2,6-dimethyl-4-heptanol 0.6
    DEF 5.62
    dimethyl isosorbide 10.83
    tetrachloroethylene 3.35
    eugenol 5.61
    triacetin 3.74
    span 80 2.89
    1,4-butanediol 0.55
    1,1-dichloroethane 0.74
    2-methyl-1-pentanol 0.63
    methyl formate 3.8
    2-methyl-1-butanol 0.45
    n-decane 0.07
    butyronitrile 1.06
    3,7-dimethyl-1-octanol 0.74
    1-chlorooctane 0.39
    1-chlorotetradecane 0.26
    n-nonane 0.04
    undecane 0.06
    tert-butylcyclohexane 0.05
    cyclooctane 0.02
    cyclopentanol 0.95
    tetrahydropyran 1.77
    tert-amyl methyl ether 0.59
    2,5,8-trioxanonane 8.56
    1-hexene 0.12
    2-isopropoxyethanol 1.56
    2,2,2-trifluoroethanol 1.76
    methyl butyrate 2.2

    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