o-Nitrocumene

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  • Identifiers

    CAS number
    6526-72-3

    Molecular formula
    C9H11NO2

    SMILES
    CC(C)C1=CC=CC=C1[N+](=O)[O-]

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Herbal 49.25%
    Spicy 37.29%
    Sweet 36.92%
    Animal 33.54%
    Phenolic 32.95%
    Balsamic 31.65%
    Floral 30.79%
    Dry 28.68%
    Woody 26.5%
    Fatty 26.29%

     

    Flavor
    Bitter 36.66%
    Herbal 32.16%
    Odorless 26.61%
    Mild 23.68%
    Phenolic 20.37%
    Nitrile 19.89%
    Lovage 19.74%
    Creosote 19.68%
    Broom 19.43%
    Butyric 19.37%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    8.22 (weak base)

    Molecular weight
    165.19 g/mol

    Flash point

    • 113.17 ˚C est.

  • Synonyms

    • 2-Nitrocumene
    • 1-Isopropyl-2-nitrobenzene
    • 6526-72-3
    • o-Nitrocumene
    • 1-nitro-2-propan-2-ylbenzene
    • 2-Nitroisopropylbenzene
    • 2-Isopropylnitrobenzene
    • 1-nitro-2-(propan-2-yl)benzene
    • 38NGV5BZ8W
    • Cumene, o-nitro-
    • o-Isopropylnitrobenzene
    • o-Nitroisopropylbenzene
    • EINECS 229-415-7
    • DTXSID80215574
    • 2-ISOPROPYL-1-NITROBENZENE
    • Benzene, 1-(1-methylethyl)-2-nitro-
    • 1-(1-METHYLETHYL)-2-NITROBENZENE
    • nitrocumene
    • 1-Isopropyl-2-nitro-benzene
    • MFCD00039739
    • UNII-38NGV5BZ8W
    • SCHEMBL254406
    • DTXCID10138065
    • 1-NITRO-2-ISOPROPYLBENZENE
    • AKOS015890279
    • AS-58806
    • DB-054787
    • CS-0063158
    • N0532
    • NS00035851
    • D73277
    • F0001-1754
    • 229-415-7

  • Applications

    o-Nitrocumene (CAS 6526-72-3) is an organic nitroaryl compound primarily used as an intermediate in industrial organic synthesis. Through reduction it can yield the corresponding aniline (2-aminocumene), providing a precursor for a range of downstream compounds. Common applications include: production of dyes and pigments via aniline-derived intermediates; pharmaceuticals and agrochemicals as a building block for synthetic compounds; polymers and specialty materials as a platform for functional monomers or linkers in polymers and coatings/inks; research and development of functional aryl derivatives; general industrial chemical synthesis subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 211.82
    methanol 207.86
    isopropanol 171.39
    water 1.13
    ethyl acetate 844.57
    n-propanol 190.06
    acetone 1196.79
    n-butanol 194.69
    acetonitrile 778.03
    DMF 1420.97
    toluene 462.49
    isobutanol 148.81
    1,4-dioxane 1098.88
    methyl acetate 919.1
    THF 1463.89
    2-butanone 1058.49
    n-pentanol 139.78
    sec-butanol 178.6
    n-hexane 48.86
    ethylene glycol 70.38
    NMP 1087.66
    cyclohexane 83.31
    DMSO 948.74
    n-butyl acetate 410.28
    n-octanol 136.25
    chloroform 1366.47
    n-propyl acetate 349.93
    acetic acid 205.5
    dichloromethane 1738.95
    cyclohexanone 1254.99
    propylene glycol 66.68
    isopropyl acetate 375.2
    DMAc 786.04
    2-ethoxyethanol 247.17
    isopentanol 173.06
    n-heptane 27.21
    ethyl formate 462.74
    1,2-dichloroethane 1578.06
    n-hexanol 197.18
    2-methoxyethanol 434.88
    isobutyl acetate 179.79
    tetrachloromethane 157.6
    n-pentyl acetate 240.21
    transcutol 665.44
    n-heptanol 108.04
    ethylbenzene 228.03
    MIBK 343.91
    2-propoxyethanol 388.01
    tert-butanol 196.9
    MTBE 351.76
    2-butoxyethanol 206.1
    propionic acid 232.33
    o-xylene 247.29
    formic acid 79.78
    diethyl ether 529.28
    m-xylene 294.66
    p-xylene 258.04
    chlorobenzene 730.12
    dimethyl carbonate 360.2
    n-octane 20.85
    formamide 215.29
    cyclopentanone 1610.53
    2-pentanone 724.95
    anisole 439.85
    cyclopentyl methyl ether 585.55
    gamma-butyrolactone 1529.52
    1-methoxy-2-propanol 345.46
    pyridine 1047.88
    3-pentanone 665.56
    furfural 1106.5
    n-dodecane 19.06
    diethylene glycol 291.94
    diisopropyl ether 132.1
    tert-amyl alcohol 188.97
    acetylacetone 908.01
    n-hexadecane 23.34
    acetophenone 378.76
    methyl propionate 693.74
    isopentyl acetate 320.42
    trichloroethylene 2608.45
    n-nonanol 121.41
    cyclohexanol 256.7
    benzyl alcohol 255.77
    2-ethylhexanol 124.48
    isooctanol 89.04
    dipropyl ether 175.76
    1,2-dichlorobenzene 618.12
    ethyl lactate 145.99
    propylene carbonate 623.91
    n-methylformamide 569.27
    2-pentanol 159.92
    n-pentane 40.63
    1-propoxy-2-propanol 250.75
    1-methoxy-2-propyl acetate 399.82
    2-(2-methoxypropoxy) propanol 220.63
    mesitylene 178.8
    ε-caprolactone 789.91
    p-cymene 97.66
    epichlorohydrin 1922.82
    1,1,1-trichloroethane 1038.03
    2-aminoethanol 101.71
    morpholine-4-carbaldehyde 953.23
    sulfolane 1398.27
    2,2,4-trimethylpentane 22.37
    2-methyltetrahydrofuran 870.42
    n-hexyl acetate 368.88
    isooctane 23.66
    2-(2-butoxyethoxy)ethanol 289.87
    sec-butyl acetate 224.25
    tert-butyl acetate 385.52
    decalin 48.2
    glycerin 105.71
    diglyme 598.57
    acrylic acid 229.97
    isopropyl myristate 136.06
    n-butyric acid 317.37
    acetyl acetate 450.51
    di(2-ethylhexyl) phthalate 114.24
    ethyl propionate 377.59
    nitromethane 1052.62
    1,2-diethoxyethane 330.81
    benzonitrile 490.69
    trioctyl phosphate 94.12
    1-bromopropane 626.01
    gamma-valerolactone 1389.18
    n-decanol 93.25
    triethyl phosphate 129.23
    4-methyl-2-pentanol 101.71
    propionitrile 517.87
    vinylene carbonate 598.04
    1,1,2-trichlorotrifluoroethane 548.04
    DMS 432.04
    cumene 120.49
    2-octanol 95.79
    2-hexanone 390.99
    octyl acetate 180.44
    limonene 136.17
    1,2-dimethoxyethane 602.27
    ethyl orthosilicate 114.2
    tributyl phosphate 113.08
    diacetone alcohol 362.53
    N,N-dimethylaniline 218.27
    acrylonitrile 773.26
    aniline 358.06
    1,3-propanediol 178.69
    bromobenzene 834.12
    dibromomethane 1086.96
    1,1,2,2-tetrachloroethane 1549.22
    2-methyl-cyclohexyl acetate 185.33
    tetrabutyl urea 157.04
    diisobutyl methanol 83.36
    2-phenylethanol 285.0
    styrene 294.47
    dioctyl adipate 177.89
    dimethyl sulfate 587.77
    ethyl butyrate 251.58
    methyl lactate 224.68
    butyl lactate 157.3
    diethyl carbonate 179.36
    propanediol butyl ether 177.7
    triethyl orthoformate 149.06
    p-tert-butyltoluene 103.99
    methyl 4-tert-butylbenzoate 278.86
    morpholine 960.74
    tert-butylamine 124.4
    n-dodecanol 72.8
    dimethoxymethane 701.25
    ethylene carbonate 478.53
    cyrene 223.06
    2-ethoxyethyl acetate 348.07
    2-ethylhexyl acetate 249.31
    1,2,4-trichlorobenzene 664.94
    4-methylpyridine 922.97
    dibutyl ether 176.17
    2,6-dimethyl-4-heptanol 83.36
    DEF 689.12
    dimethyl isosorbide 450.55
    tetrachloroethylene 814.74
    eugenol 263.6
    triacetin 278.95
    span 80 168.71
    1,4-butanediol 85.38
    1,1-dichloroethane 1176.79
    2-methyl-1-pentanol 134.07
    methyl formate 563.81
    2-methyl-1-butanol 162.1
    n-decane 29.16
    butyronitrile 443.71
    3,7-dimethyl-1-octanol 129.26
    1-chlorooctane 144.51
    1-chlorotetradecane 61.96
    n-nonane 28.9
    undecane 23.43
    tert-butylcyclohexane 41.02
    cyclooctane 34.2
    cyclopentanol 289.78
    tetrahydropyran 922.27
    tert-amyl methyl ether 264.84
    2,5,8-trioxanonane 382.62
    1-hexene 173.32
    2-isopropoxyethanol 180.86
    2,2,2-trifluoroethanol 130.57
    methyl butyrate 470.07

    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