(2-Nitroethyl)benzene

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  • Identifiers

    CAS number
    6125-24-2

    Molecular formula
    C8H9NO2

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Floral 74.93%
    Honey 55.69%
    Sweet 53.19%
    Spicy 43.46%
    Balsamic 43.08%
    Rose 40.93%
    Powdery 33.23%
    Cinnamon 28.62%
    Hyacinth 25.38%
    Chocolate 24.19%

     

    Flavor
    Sweet 42.66%
    Mild 35.74%
    Odorless 35.28%
    Balsam 30.46%
    Fruity 29.33%
    Honey 27.63%
    Balsamic 21.62%
    Honeysuckle 21.25%
    Faint 21.08%
    Urine 20.73%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    8.57 (weak base)

    Molecular weight
    151.16 g/mol

    Flash point

    • 108.71 ˚C est.

  • Synonyms

    • (2-Nitroethyl)benzene
    • 6125-24-2
    • 2-Nitroethylbenzene
    • 1-Nitro-2-phenylethane
    • Benzene, (2-nitroethyl)-
    • 1-(PHENYL) 2-NITROETHANE
    • EINECS 228-094-0
    • MFCD00210449
    • NSC 23854
    • DTXSID30210155
    • 1-(2-nitroethyl)benzene
    • 2-phenylnitroethane
    • NSC23854
    • 2-nitro-ethyl-benzene
    • 1-phenyl-2-nitroethane
    • 2-Phenyl-1-nitro-ethane
    • SCHEMBL264237
    • CHEMBL4572176
    • DTXCID30132646
    • Benzene, (2-nitroethyl)-(8CI)
    • GLXC-03171
    • NSC-23854
    • AKOS006240249
    • CS-W021067
    • FP69890
    • Benzene, (2-nitroethyl)-(8CI)(9CI)
    • AS-33131
    • SY043104
    • NS00022496
    • EN300-65029
    • Z995234780
    • 228-094-0

  • Applications

    For CAS 6125-24-2, (2-Nitroethyl)benzene is primarily used as an organic synthesis intermediate; after nitro reduction it yields phenethylamine, a versatile building block for pharmaceuticals, agrochemicals, and dye intermediates. It is also used as a precursor in fragrance/aroma chemistry, where the phenethyl backbone is common; in the coatings and plastics industries, amine-functionalized derivatives derived from it can be used to prepare functional monomers or crosslinking agents; and in research and development, it serves as a model substrate for nitro-to-amine reductions and related transformations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 125.42
    methanol 178.39
    isopropanol 62.31
    water 1.75
    ethyl acetate 705.16
    n-propanol 81.01
    acetone 1485.78
    n-butanol 60.37
    acetonitrile 900.03
    DMF 2675.23
    toluene 250.05
    isobutanol 53.04
    1,4-dioxane 703.59
    methyl acetate 1050.77
    THF 828.4
    2-butanone 975.21
    n-pentanol 52.82
    sec-butanol 59.42
    n-hexane 7.06
    ethylene glycol 84.93
    NMP 3016.86
    cyclohexane 9.11
    DMSO 3427.7
    n-butyl acetate 286.39
    n-octanol 29.67
    chloroform 617.89
    n-propyl acetate 301.11
    acetic acid 332.46
    dichloromethane 1299.33
    cyclohexanone 777.41
    propylene glycol 62.51
    isopropyl acetate 288.25
    DMAc 2118.57
    2-ethoxyethanol 260.99
    isopentanol 58.65
    n-heptane 5.22
    ethyl formate 419.32
    1,2-dichloroethane 1230.68
    n-hexanol 53.45
    2-methoxyethanol 441.73
    isobutyl acetate 118.26
    tetrachloromethane 72.21
    n-pentyl acetate 117.18
    transcutol 2115.35
    n-heptanol 20.82
    ethylbenzene 133.74
    MIBK 207.79
    2-propoxyethanol 211.15
    tert-butanol 85.8
    MTBE 161.35
    2-butoxyethanol 101.65
    propionic acid 253.17
    o-xylene 167.59
    formic acid 233.99
    diethyl ether 202.71
    m-xylene 134.64
    p-xylene 147.98
    chlorobenzene 501.51
    dimethyl carbonate 587.09
    n-octane 1.62
    formamide 921.57
    cyclopentanone 1603.01
    2-pentanone 511.69
    anisole 554.53
    cyclopentyl methyl ether 333.9
    gamma-butyrolactone 2020.45
    1-methoxy-2-propanol 272.84
    pyridine 967.82
    3-pentanone 548.47
    furfural 1786.06
    n-dodecane 1.4
    diethylene glycol 248.47
    diisopropyl ether 52.63
    tert-amyl alcohol 83.96
    acetylacetone 1148.95
    n-hexadecane 1.76
    acetophenone 614.53
    methyl propionate 789.79
    isopentyl acetate 222.63
    trichloroethylene 2510.26
    n-nonanol 26.51
    cyclohexanol 70.91
    benzyl alcohol 248.78
    2-ethylhexanol 42.56
    isooctanol 18.65
    dipropyl ether 86.57
    1,2-dichlorobenzene 563.71
    ethyl lactate 143.03
    propylene carbonate 814.68
    n-methylformamide 1120.37
    2-pentanol 41.45
    n-pentane 4.74
    1-propoxy-2-propanol 142.64
    1-methoxy-2-propyl acetate 418.95
    2-(2-methoxypropoxy) propanol 272.32
    mesitylene 67.18
    ε-caprolactone 717.68
    p-cymene 55.73
    epichlorohydrin 2238.39
    1,1,1-trichloroethane 620.83
    2-aminoethanol 98.51
    morpholine-4-carbaldehyde 1777.26
    sulfolane 2674.46
    2,2,4-trimethylpentane 4.95
    2-methyltetrahydrofuran 610.9
    n-hexyl acetate 204.44
    isooctane 3.09
    2-(2-butoxyethoxy)ethanol 334.77
    sec-butyl acetate 180.93
    tert-butyl acetate 314.38
    decalin 12.57
    glycerin 128.82
    diglyme 823.14
    acrylic acid 354.45
    isopropyl myristate 59.68
    n-butyric acid 202.61
    acetyl acetate 531.91
    di(2-ethylhexyl) phthalate 85.89
    ethyl propionate 339.14
    nitromethane 2969.12
    1,2-diethoxyethane 376.85
    benzonitrile 455.34
    trioctyl phosphate 41.5
    1-bromopropane 226.54
    gamma-valerolactone 1705.96
    n-decanol 19.45
    triethyl phosphate 121.62
    4-methyl-2-pentanol 26.76
    propionitrile 286.2
    vinylene carbonate 704.83
    1,1,2-trichlorotrifluoroethane 931.47
    DMS 598.68
    cumene 67.1
    2-octanol 14.17
    2-hexanone 296.76
    octyl acetate 82.16
    limonene 77.19
    1,2-dimethoxyethane 654.44
    ethyl orthosilicate 92.24
    tributyl phosphate 84.63
    diacetone alcohol 344.64
    N,N-dimethylaniline 272.08
    acrylonitrile 698.02
    aniline 293.26
    1,3-propanediol 118.93
    bromobenzene 531.03
    dibromomethane 550.3
    1,1,2,2-tetrachloroethane 1310.87
    2-methyl-cyclohexyl acetate 157.03
    tetrabutyl urea 114.09
    diisobutyl methanol 28.42
    2-phenylethanol 167.48
    styrene 217.74
    dioctyl adipate 150.62
    dimethyl sulfate 1379.18
    ethyl butyrate 219.6
    methyl lactate 307.48
    butyl lactate 113.09
    diethyl carbonate 182.07
    propanediol butyl ether 145.59
    triethyl orthoformate 125.52
    p-tert-butyltoluene 51.0
    methyl 4-tert-butylbenzoate 236.88
    morpholine 682.91
    tert-butylamine 42.17
    n-dodecanol 14.27
    dimethoxymethane 795.43
    ethylene carbonate 490.95
    cyrene 325.7
    2-ethoxyethyl acetate 378.89
    2-ethylhexyl acetate 178.03
    1,2,4-trichlorobenzene 748.79
    4-methylpyridine 951.33
    dibutyl ether 76.25
    2,6-dimethyl-4-heptanol 28.42
    DEF 819.59
    dimethyl isosorbide 577.76
    tetrachloroethylene 728.24
    eugenol 209.28
    triacetin 412.86
    span 80 139.99
    1,4-butanediol 59.35
    1,1-dichloroethane 657.25
    2-methyl-1-pentanol 58.63
    methyl formate 1048.39
    2-methyl-1-butanol 59.97
    n-decane 2.42
    butyronitrile 190.09
    3,7-dimethyl-1-octanol 44.97
    1-chlorooctane 26.41
    1-chlorotetradecane 9.16
    n-nonane 2.29
    undecane 1.83
    tert-butylcyclohexane 9.3
    cyclooctane 3.83
    cyclopentanol 115.29
    tetrahydropyran 331.5
    tert-amyl methyl ether 137.98
    2,5,8-trioxanonane 535.12
    1-hexene 37.28
    2-isopropoxyethanol 156.14
    2,2,2-trifluoroethanol 250.97
    methyl butyrate 436.65

    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