Dibenz[B,F][1,4]Oxazepine

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  • Identifiers

    CAS number
    257-07-8

    Molecular formula
    C13H9NO

    SMILES
    C1=CC=C2C(=C1)C=NC3=CC=CC=C3O2

  • Odor profile

    Sweet 52.18%
    Phenolic 41.42%
    Spicy 40.63%
    Floral 34.63%
    Animal 34.58%
    Coumarinic 30.4%
    Aromatic 30.17%
    Burnt 25.69%
    Powdery 25.68%
    Musty 25.56%

    Scent© AI

  • Properties

    XLogP3-AA
    2.6

    Molecular weight
    195.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    339°C

    Melting point expt.

    • 73 °C

    Flash point est.
    156.65 ˚C

  • Synonyms

    • Dibenz[b,f][1,4]oxazepine
    • 257-07-8
    • Dibenzo[b,f][1,4]oxazepine
    • CR (lacrimator)
    • benzo[b][1,4]benzoxazepine
    • DIBENZ(b,f)(1,4)OXAZEPINE
    • EA 3547
    • C1Q77A87V1
    • NSC-293779
    • Dibenz[b,f]][1,4]oxazepine
    • CHEMBL1085100
    • DTXSID8059764
    • Dibenz(b,4]oxazepine
    • Dibenz[b,4]oxazepine
    • DIBENZ(B,F)(1,4)OXAZEPINE [HSDB]
    • CR gas
    • Dibenz(b,f)[1,4]oxazepine
    • Agent CR
    • NSC 293779
    • BRN 0743986
    • UNII-C1Q77A87V1
    • CR irritant
    • Dibenz-(b,f)-1,4-oxazephine
    • HSDB 7598
    • MFCD00449255
    • dibenz(b,f)-1,4-oxazepin
    • dibenz[b,f]-1,4-oxazepine
    • Oprea1_455217
    • SCHEMBL123289
    • GTPL6472
    • DTXCID0037362
    • Dibenzo[b,f][1,4]oxazepine #
    • WLN: T C676 BO INJ
    • HMS1726B05
    • BDBM50318511
    • STL353334
    • AKOS000425281
    • CCG-274908
    • MS-2513
    • NS00027945
    • Q417922
    • 2-oxa-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
    • 607-782-8

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 57.79
    methanol 44.17
    isopropanol 39.69
    water 0.25
    ethyl acetate 170.2
    n-propanol 54.55
    acetone 242.32
    n-butanol 54.39
    acetonitrile 156.28
    DMF 516.46
    toluene 149.04
    isobutanol 46.82
    1,4-dioxane 262.97
    methyl acetate 207.67
    THF 395.77
    2-butanone 213.98
    n-pentanol 63.12
    sec-butanol 49.03
    n-hexane 20.58
    ethylene glycol 27.87
    NMP 404.74
    cyclohexane 39.21
    DMSO 442.97
    n-butyl acetate 155.61
    n-octanol 73.52
    chloroform 935.38
    n-propyl acetate 165.77
    acetic acid 158.57
    dichloromethane 995.24
    cyclohexanone 302.42
    propylene glycol 26.8
    isopropyl acetate 100.81
    DMAc 419.21
    2-ethoxyethanol 122.31
    isopentanol 61.72
    n-heptane 28.43
    ethyl formate 206.02
    1,2-dichloroethane 520.11
    n-hexanol 74.03
    2-methoxyethanol 138.64
    isobutyl acetate 112.94
    tetrachloromethane 99.82
    n-pentyl acetate 116.66
    transcutol 553.68
    n-heptanol 63.45
    ethylbenzene 111.14
    MIBK 100.8
    2-propoxyethanol 126.76
    tert-butanol 58.45
    MTBE 74.42
    2-butoxyethanol 117.29
    propionic acid 117.83
    o-xylene 95.31
    formic acid 52.47
    diethyl ether 98.18
    m-xylene 83.06
    p-xylene 136.16
    chlorobenzene 270.96
    dimethyl carbonate 143.11
    n-octane 18.82
    formamide 135.88
    cyclopentanone 398.13
    2-pentanone 144.89
    anisole 207.14
    cyclopentyl methyl ether 131.85
    gamma-butyrolactone 491.54
    1-methoxy-2-propanol 97.54
    pyridine 481.39
    3-pentanone 149.7
    furfural 563.46
    n-dodecane 18.38
    diethylene glycol 105.13
    diisopropyl ether 41.93
    tert-amyl alcohol 62.02
    acetylacetone 218.04
    n-hexadecane 20.74
    acetophenone 215.38
    methyl propionate 158.29
    isopentyl acetate 129.07
    trichloroethylene 1049.3
    n-nonanol 69.29
    cyclohexanol 75.52
    benzyl alcohol 154.58
    2-ethylhexanol 72.36
    isooctanol 59.4
    dipropyl ether 91.12
    1,2-dichlorobenzene 254.46
    ethyl lactate 88.51
    propylene carbonate 302.85
    n-methylformamide 199.83
    2-pentanol 43.32
    n-pentane 15.09
    1-propoxy-2-propanol 94.95
    1-methoxy-2-propyl acetate 131.82
    2-(2-methoxypropoxy) propanol 138.38
    mesitylene 59.43
    ε-caprolactone 269.0
    p-cymene 65.26
    epichlorohydrin 541.43
    1,1,1-trichloroethane 315.03
    2-aminoethanol 43.74
    morpholine-4-carbaldehyde 382.25
    sulfolane 536.59
    2,2,4-trimethylpentane 12.68
    2-methyltetrahydrofuran 208.6
    n-hexyl acetate 164.76
    isooctane 10.04
    2-(2-butoxyethoxy)ethanol 178.7
    sec-butyl acetate 105.63
    tert-butyl acetate 96.86
    decalin 30.97
    glycerin 54.2
    diglyme 378.3
    acrylic acid 145.85
    isopropyl myristate 79.76
    n-butyric acid 143.22
    acetyl acetate 151.9
    di(2-ethylhexyl) phthalate 79.92
    ethyl propionate 145.45
    nitromethane 378.3
    1,2-diethoxyethane 199.57
    benzonitrile 248.59
    trioctyl phosphate 57.65
    1-bromopropane 186.92
    gamma-valerolactone 392.25
    n-decanol 56.99
    triethyl phosphate 86.54
    4-methyl-2-pentanol 39.3
    propionitrile 132.93
    vinylene carbonate 348.55
    1,1,2-trichlorotrifluoroethane 349.24
    DMS 189.35
    cumene 73.2
    2-octanol 48.31
    2-hexanone 156.01
    octyl acetate 97.56
    limonene 78.86
    1,2-dimethoxyethane 308.17
    ethyl orthosilicate 77.92
    tributyl phosphate 73.37
    diacetone alcohol 106.08
    N,N-dimethylaniline 137.45
    acrylonitrile 215.47
    aniline 146.91
    1,3-propanediol 58.22
    bromobenzene 310.0
    dibromomethane 553.64
    1,1,2,2-tetrachloroethane 674.77
    2-methyl-cyclohexyl acetate 114.6
    tetrabutyl urea 100.15
    diisobutyl methanol 48.09
    2-phenylethanol 132.69
    styrene 162.48
    dioctyl adipate 127.34
    dimethyl sulfate 218.03
    ethyl butyrate 144.64
    methyl lactate 95.6
    butyl lactate 94.0
    diethyl carbonate 128.53
    propanediol butyl ether 103.75
    triethyl orthoformate 105.51
    p-tert-butyltoluene 57.87
    methyl 4-tert-butylbenzoate 136.84
    morpholine 225.64
    tert-butylamine 44.62
    n-dodecanol 48.95
    dimethoxymethane 215.4
    ethylene carbonate 253.27
    cyrene 150.78
    2-ethoxyethyl acetate 158.94
    2-ethylhexyl acetate 113.84
    1,2,4-trichlorobenzene 288.34
    4-methylpyridine 324.55
    dibutyl ether 117.0
    2,6-dimethyl-4-heptanol 48.09
    DEF 218.12
    dimethyl isosorbide 212.1
    tetrachloroethylene 455.33
    eugenol 147.37
    triacetin 176.16
    span 80 110.36
    1,4-butanediol 40.47
    1,1-dichloroethane 322.16
    2-methyl-1-pentanol 73.85
    methyl formate 215.56
    2-methyl-1-butanol 57.14
    n-decane 24.83
    butyronitrile 126.06
    3,7-dimethyl-1-octanol 67.08
    1-chlorooctane 80.74
    1-chlorotetradecane 41.07
    n-nonane 23.7
    undecane 20.74
    tert-butylcyclohexane 23.17
    cyclooctane 19.33
    cyclopentanol 83.98
    tetrahydropyran 198.02
    tert-amyl methyl ether 68.82
    2,5,8-trioxanonane 267.67
    1-hexene 64.19
    2-isopropoxyethanol 95.81
    2,2,2-trifluoroethanol 85.36
    methyl butyrate 202.63

    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