Benzoxiquine

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  • Identifiers

    CAS number
    86-75-9

    Molecular formula
    C16H11NO2

    SMILES
    C1=CC=C(C=C1)C(=O)OC2=CC=CC3=C2N=CC=C3

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Floral 57.2%
    Fruity 50.15%
    Balsamic 49.49%
    Phenolic 37.03%
    Animal 32.58%
    Honey 32.52%
    Neroli 31.65%
    Grape 30.7%
    Metallic 30.5%
    Herbal 29.66%

     

    Flavor
    Bitter 67.28%
    Balsam 38.3%
    Herbal 32.74%
    Odorless 24.09%
    Faint 24.05%
    Wintergreen 24.03%
    Moth ball 22.96%
    Animal 22.45%
    Naphthelene 22.44%
    Tarragon 22.36%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.7

    pKa est.
    5.9 (weak acid)

    Molecular weight
    249.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    409°C

    Flash point

    • 192.18 ˚C est.

  • Synonyms

    • BENZOXIQUINE
    • 86-75-9
    • Paveril
    • Benzoxiquina
    • Benzoxiquinum
    • 8-Benzoyloxyquinoline
    • 8-Quinolinol, 8-benzoate
    • NSC-3951
    • GRE0P19C3Z
    • DTXSID5046069
    • NSC3951
    • DTXCID3026069
    • benzoxichina
    • RefChem:566442
    • 201-697-6
    • quinolin-8-yl benzoate
    • Benzoxyquine
    • Benzoxyline
    • 8-Quinolinol, benzoate (ester)
    • 8-quinolyl benzoate
    • Benzoic acid, 8-quinolyl ester
    • 8-(Benzoyloxy)quinoline
    • 8-quinolinyl benzoate
    • CHEMBL1170610
    • NCGC00159478-02
    • Dioxyline (VAN)
    • Benzoxiquine [USAN:INN]
    • Benzoxiquinum [INN-Latin]
    • CAS-86-75-9
    • Benzoxiquina [INN-Spanish]
    • Oxyquinoline benzoate (VAN)
    • 8-Quinolinol benzoate (ester)
    • NSC 3951
    • EINECS 201-697-6
    • UNII-GRE0P19C3Z
    • BRN 0191186
    • AI3-02760
    • Dioxyline (TN)
    • 8-Hydroxyquinoline benzoate (ester)
    • 8-Quinolol benzoate
    • 8-Quinolinol, benzoate
    • BAS 00100914
    • BENZOXIQUINE [MI]
    • Benzoxiquine (USAN/INN)
    • BENZOXIQUINE [INN]
    • BENZOXIQUINE [USAN]
    • BENZOXIQUINE [VANDF]
    • Oprea1_025855
    • Oprea1_720285
    • BENZOXIQUINE [MART.]
    • 5-21-03-00259 (Beilstein Handbook Reference)
    • BENZOXIQUINE [WHO-DD]
    • SCHEMBL360626
    • orb1698168
    • SCHEMBL29729484
    • SCHEMBL30599448
    • CHEBI:93233
    • Benzoic acid-quinolin-8-yl-ester
    • HMS1672A03
    • HMS2093H11
    • HMS3715J10
    • Pharmakon1600-01505411
    • Tox21_111701
    • BDBM50321647
    • EBC-08534
    • NSC759124
    • SBB012454
    • AKOS000733274
    • Tox21_111701_1
    • CCG-213423
    • HS-6936
    • NSC-759124
    • NCGC00159478-03
    • NCGC00159478-04
    • ST059060
    • SBI-0206856.P001
    • NS00013403
    • D03092
    • AB01563074_01
    • EN300-6493000
    • AE-848/01460057
    • SR-05000002010
    • SR-05000002010-1
    • BRD-K70327191-001-01-4
    • BRD-K70327191-001-02-2
    • Q27164951
    • Z28175794
    • 86-75-9

  • Applications

    Benzoxiquine (CAS 86-75-9) is primarily used as an organic-synthesis intermediate and building block for specialty chemicals. It may be used as a precursor in pharmaceutical or agrochemical research, as a component in dye or pigment chemistry, and as a reactive additive in polymer formulations such as coatings, inks, and adhesives, where it can serve as a crosslinking agent or processing aid; it may also function as a solvent or carrier in chemical manufacturing, with use governed by local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 9.07
    methanol 10.89
    isopropanol 5.15
    water 0.03
    ethyl acetate 43.7
    n-propanol 9.36
    acetone 56.33
    n-butanol 10.4
    acetonitrile 33.22
    DMF 137.39
    toluene 54.03
    isobutanol 7.5
    1,4-dioxane 68.68
    methyl acetate 59.25
    THF 127.81
    2-butanone 61.72
    n-pentanol 10.14
    sec-butanol 7.75
    n-hexane 1.3
    ethylene glycol 2.74
    NMP 79.58
    cyclohexane 2.06
    DMSO 59.6
    n-butyl acetate 38.45
    n-octanol 7.24
    chloroform 104.82
    n-propyl acetate 38.65
    acetic acid 42.54
    dichloromethane 188.88
    cyclohexanone 90.93
    propylene glycol 2.46
    isopropyl acetate 32.54
    DMAc 159.15
    2-ethoxyethanol 25.44
    isopentanol 14.45
    n-heptane 2.16
    ethyl formate 31.32
    1,2-dichloroethane 190.66
    n-hexanol 12.66
    2-methoxyethanol 40.35
    isobutyl acetate 26.03
    tetrachloromethane 4.31
    n-pentyl acetate 28.02
    transcutol 261.77
    n-heptanol 9.21
    ethylbenzene 26.24
    MIBK 35.09
    2-propoxyethanol 33.86
    tert-butanol 9.15
    MTBE 19.28
    2-butoxyethanol 27.19
    propionic acid 23.9
    o-xylene 27.88
    formic acid 14.79
    diethyl ether 31.68
    m-xylene 27.5
    p-xylene 30.08
    chlorobenzene 69.15
    dimethyl carbonate 40.98
    n-octane 1.23
    formamide 46.76
    cyclopentanone 110.54
    2-pentanone 42.73
    anisole 49.32
    cyclopentyl methyl ether 40.76
    gamma-butyrolactone 136.3
    1-methoxy-2-propanol 24.81
    pyridine 165.81
    3-pentanone 44.1
    furfural 161.94
    n-dodecane 1.29
    diethylene glycol 24.86
    diisopropyl ether 9.29
    tert-amyl alcohol 12.0
    acetylacetone 81.01
    n-hexadecane 1.55
    acetophenone 58.88
    methyl propionate 44.67
    isopentyl acetate 41.02
    trichloroethylene 352.41
    n-nonanol 8.66
    cyclohexanol 14.01
    benzyl alcohol 33.12
    2-ethylhexanol 13.31
    isooctanol 9.7
    dipropyl ether 22.26
    1,2-dichlorobenzene 66.49
    ethyl lactate 17.01
    propylene carbonate 63.96
    n-methylformamide 44.16
    2-pentanol 7.5
    n-pentane 1.07
    1-propoxy-2-propanol 22.94
    1-methoxy-2-propyl acetate 48.0
    2-(2-methoxypropoxy) propanol 42.64
    mesitylene 14.35
    ε-caprolactone 78.64
    p-cymene 13.87
    epichlorohydrin 237.65
    1,1,1-trichloroethane 50.68
    2-aminoethanol 5.99
    morpholine-4-carbaldehyde 111.38
    sulfolane 107.73
    2,2,4-trimethylpentane 1.53
    2-methyltetrahydrofuran 57.97
    n-hexyl acetate 32.98
    isooctane 0.99
    2-(2-butoxyethoxy)ethanol 57.59
    sec-butyl acetate 29.56
    tert-butyl acetate 36.41
    decalin 2.8
    glycerin 7.24
    diglyme 151.13
    acrylic acid 34.61
    isopropyl myristate 15.92
    n-butyric acid 31.81
    acetyl acetate 40.49
    di(2-ethylhexyl) phthalate 17.7
    ethyl propionate 38.37
    nitromethane 130.33
    1,2-diethoxyethane 70.01
    benzonitrile 59.04
    trioctyl phosphate 10.38
    1-bromopropane 46.97
    gamma-valerolactone 148.86
    n-decanol 7.27
    triethyl phosphate 21.89
    4-methyl-2-pentanol 8.7
    propionitrile 34.03
    vinylene carbonate 80.02
    1,1,2-trichlorotrifluoroethane 76.18
    DMS 56.71
    cumene 15.25
    2-octanol 6.42
    2-hexanone 38.04
    octyl acetate 18.18
    limonene 15.62
    1,2-dimethoxyethane 89.1
    ethyl orthosilicate 19.86
    tributyl phosphate 15.33
    diacetone alcohol 37.78
    N,N-dimethylaniline 31.34
    acrylonitrile 68.56
    aniline 43.44
    1,3-propanediol 11.23
    bromobenzene 73.39
    dibromomethane 87.09
    1,1,2,2-tetrachloroethane 171.17
    2-methyl-cyclohexyl acetate 30.54
    tetrabutyl urea 21.58
    diisobutyl methanol 10.96
    2-phenylethanol 33.33
    styrene 35.67
    dioctyl adipate 28.53
    dimethyl sulfate 54.95
    ethyl butyrate 36.88
    methyl lactate 20.69
    butyl lactate 22.0
    diethyl carbonate 29.17
    propanediol butyl ether 18.8
    triethyl orthoformate 26.69
    p-tert-butyltoluene 11.62
    methyl 4-tert-butylbenzoate 39.49
    morpholine 62.03
    tert-butylamine 5.97
    n-dodecanol 6.19
    dimethoxymethane 79.28
    ethylene carbonate 55.03
    cyrene 34.51
    2-ethoxyethyl acetate 56.11
    2-ethylhexyl acetate 32.55
    1,2,4-trichlorobenzene 74.04
    4-methylpyridine 112.6
    dibutyl ether 22.68
    2,6-dimethyl-4-heptanol 10.96
    DEF 67.13
    dimethyl isosorbide 86.98
    tetrachloroethylene 105.66
    eugenol 42.5
    triacetin 47.4
    span 80 26.38
    1,4-butanediol 4.57
    1,1-dichloroethane 63.89
    2-methyl-1-pentanol 15.99
    methyl formate 47.37
    2-methyl-1-butanol 13.35
    n-decane 1.84
    butyronitrile 27.71
    3,7-dimethyl-1-octanol 11.42
    1-chlorooctane 8.6
    1-chlorotetradecane 4.41
    n-nonane 1.5
    undecane 1.52
    tert-butylcyclohexane 2.37
    cyclooctane 0.95
    cyclopentanol 12.86
    tetrahydropyran 49.88
    tert-amyl methyl ether 20.49
    2,5,8-trioxanonane 99.94
    1-hexene 9.61
    2-isopropoxyethanol 21.26
    2,2,2-trifluoroethanol 16.23
    methyl butyrate 49.98

    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