7,9-dinitro-5H-benzo[b][1,4]benzoxazepin-6-one

Overview IFRA Request a quote

  • Identifiers

    CAS number
    309735-46-4

    Molecular formula
    C13H7N3O6

    SMILES
    C1=CC=C2C(=C1)NC(=O)C3=C(C=C(C=C3O2)[N+](=O)[O-])[N+](=O)[O-]

  • Odor profile

    Fragrance
    Odorless 55.38%
    Sweet 39.97%
    Powdery 24.13%
    Bitter 23.25%
    Vanilla 23.08%
    Nutty 22.54%
    Burnt 22.41%
    Caramellic 21.79%
    Fatty 21.59%
    Milky 21.52%

     

    Flavor
    Bitter 86.59%
    Odorless 40.52%
    Bland 21.3%
    Nitrile 19.99%
    Sweet-like 19.51%
    Very mild 19.33%
    Bread crust 18.75%
    Very strong 18.56%
    Lovage 18.54%
    Cedarleaf 18.5%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    2.0

    pKa est.
    7.46 (neutral)

    Molecular weight
    301.21 g/mol

    Flash point

    • 232.73 ˚C est.

  • Synonyms

    • 1,3-dinitrodibenzo[b,f][1,4]oxazepin-11(10H)-one
    • Oprea1_031533
    • 7,9-dinitro-5H-benzo[b][1,4]benzoxazepin-6-one
    • SCHEMBL13401694
    • SCHEMBL13402157
    • SCHEMBL19334311
    • STK762776
    • AKOS001745209
    • AG-205/15425118
    • 1,3-bisnitrodibenzo[b,f][1,4]oxazepin-11(10H)-one
    • 1,3-dinitro-10h-dibenzo[b,f][1,4]oxazepin-11-one
    • 309735-46-4

  • Applications

    7,9-dinitro-5H-benzo[b][1,4]benzoxazepin-6-one (CAS 309735-46-4) is primarily used as a synthetic intermediate in chemical manufacturing. In industrial contexts, it is explored as a building block for specialty chemicals and advanced polymers. In coatings and inks, it can serve as a precursor to dye or pigment systems or as a reactive intermediate in formulation. In pharmaceutical research, it is encountered as a heterocyclic synthetic intermediate for drug discovery and related compounds. In electronics and optoelectronic materials research, it may be investigated as a component of functional materials or as a scaffold for derivatization.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4.58
    methanol 6.35
    isopropanol 2.13
    water 0.09
    ethyl acetate 37.06
    n-propanol 3.11
    acetone 57.84
    n-butanol 2.1
    acetonitrile 28.84
    DMF 171.15
    toluene 4.43
    isobutanol 2.14
    1,4-dioxane 70.1
    methyl acetate 73.65
    THF 97.54
    2-butanone 64.25
    n-pentanol 2.62
    sec-butanol 3.11
    n-hexane 0.06
    ethylene glycol 5.52
    NMP 187.34
    cyclohexane 0.16
    DMSO 231.79
    n-butyl acetate 28.53
    n-octanol 2.29
    chloroform 4.89
    n-propyl acetate 32.96
    acetic acid 31.23
    dichloromethane 9.56
    cyclohexanone 52.48
    propylene glycol 2.7
    isopropyl acetate 21.14
    DMAc 302.12
    2-ethoxyethanol 31.72
    isopentanol 2.72
    n-heptane 0.15
    ethyl formate 19.59
    1,2-dichloroethane 10.95
    n-hexanol 3.41
    2-methoxyethanol 43.59
    isobutyl acetate 11.44
    tetrachloromethane 0.58
    n-pentyl acetate 13.88
    transcutol 82.63
    n-heptanol 2.85
    ethylbenzene 3.28
    MIBK 12.43
    2-propoxyethanol 33.65
    tert-butanol 3.58
    MTBE 8.03
    2-butoxyethanol 17.46
    propionic acid 19.02
    o-xylene 5.04
    formic acid 21.91
    diethyl ether 8.92
    m-xylene 2.59
    p-xylene 4.87
    chlorobenzene 4.68
    dimethyl carbonate 47.98
    n-octane 0.08
    formamide 67.41
    cyclopentanone 88.7
    2-pentanone 22.95
    anisole 25.47
    cyclopentyl methyl ether 18.81
    gamma-butyrolactone 126.96
    1-methoxy-2-propanol 22.47
    pyridine 45.74
    3-pentanone 28.79
    furfural 91.09
    n-dodecane 0.15
    diethylene glycol 35.59
    diisopropyl ether 2.44
    tert-amyl alcohol 5.42
    acetylacetone 62.56
    n-hexadecane 0.18
    acetophenone 37.69
    methyl propionate 43.69
    isopentyl acetate 21.42
    trichloroethylene 22.48
    n-nonanol 2.97
    cyclohexanol 4.31
    benzyl alcohol 15.36
    2-ethylhexanol 4.13
    isooctanol 2.7
    dipropyl ether 7.57
    1,2-dichlorobenzene 5.63
    ethyl lactate 21.44
    propylene carbonate 43.53
    n-methylformamide 58.02
    2-pentanol 1.67
    n-pentane 0.05
    1-propoxy-2-propanol 21.21
    1-methoxy-2-propyl acetate 46.5
    2-(2-methoxypropoxy) propanol 36.6
    mesitylene 1.53
    ε-caprolactone 56.39
    p-cymene 3.86
    epichlorohydrin 88.28
    1,1,1-trichloroethane 5.4
    2-aminoethanol 5.75
    morpholine-4-carbaldehyde 185.12
    sulfolane 175.57
    2,2,4-trimethylpentane 0.12
    2-methyltetrahydrofuran 41.24
    n-hexyl acetate 15.52
    isooctane 0.05
    2-(2-butoxyethoxy)ethanol 33.02
    sec-butyl acetate 20.71
    tert-butyl acetate 23.16
    decalin 0.24
    glycerin 11.28
    diglyme 87.51
    acrylic acid 27.79
    isopropyl myristate 8.5
    n-butyric acid 13.48
    acetyl acetate 32.26
    di(2-ethylhexyl) phthalate 12.18
    ethyl propionate 31.88
    nitromethane 173.23
    1,2-diethoxyethane 27.65
    benzonitrile 18.23
    trioctyl phosphate 6.79
    1-bromopropane 2.68
    gamma-valerolactone 141.7
    n-decanol 2.54
    triethyl phosphate 19.14
    4-methyl-2-pentanol 1.59
    propionitrile 12.74
    vinylene carbonate 41.31
    1,1,2-trichlorotrifluoroethane 57.61
    DMS 47.0
    cumene 2.29
    2-octanol 1.92
    2-hexanone 26.71
    octyl acetate 11.55
    limonene 4.72
    1,2-dimethoxyethane 82.33
    ethyl orthosilicate 14.39
    tributyl phosphate 9.9
    diacetone alcohol 28.24
    N,N-dimethylaniline 15.03
    acrylonitrile 30.05
    aniline 10.64
    1,3-propanediol 7.96
    bromobenzene 3.76
    dibromomethane 3.94
    1,1,2,2-tetrachloroethane 15.02
    2-methyl-cyclohexyl acetate 22.05
    tetrabutyl urea 16.93
    diisobutyl methanol 2.86
    2-phenylethanol 16.3
    styrene 4.27
    dioctyl adipate 18.95
    dimethyl sulfate 105.22
    ethyl butyrate 23.62
    methyl lactate 31.96
    butyl lactate 13.92
    diethyl carbonate 22.1
    propanediol butyl ether 12.61
    triethyl orthoformate 19.75
    p-tert-butyltoluene 3.28
    methyl 4-tert-butylbenzoate 25.07
    morpholine 61.5
    tert-butylamine 1.25
    n-dodecanol 2.17
    dimethoxymethane 62.29
    ethylene carbonate 32.81
    cyrene 50.49
    2-ethoxyethyl acetate 35.36
    2-ethylhexyl acetate 19.15
    1,2,4-trichlorobenzene 11.45
    4-methylpyridine 35.84
    dibutyl ether 5.73
    2,6-dimethyl-4-heptanol 2.86
    DEF 54.52
    dimethyl isosorbide 66.02
    tetrachloroethylene 8.42
    eugenol 27.95
    triacetin 40.14
    span 80 19.37
    1,4-butanediol 4.41
    1,1-dichloroethane 4.64
    2-methyl-1-pentanol 3.65
    methyl formate 53.63
    2-methyl-1-butanol 2.97
    n-decane 0.19
    butyronitrile 7.27
    3,7-dimethyl-1-octanol 3.46
    1-chlorooctane 1.28
    1-chlorotetradecane 0.82
    n-nonane 0.13
    undecane 0.16
    tert-butylcyclohexane 0.17
    cyclooctane 0.07
    cyclopentanol 6.11
    tetrahydropyran 22.57
    tert-amyl methyl ether 9.92
    2,5,8-trioxanonane 69.82
    1-hexene 0.58
    2-isopropoxyethanol 21.4
    2,2,2-trifluoroethanol 22.47
    methyl butyrate 35.79

    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