P-Nitrobenzotrifluoride

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  • Identifiers

    CAS number
    402-54-0

    Molecular formula
    C7H4F3NO2

    SMILES
    C1=CC(=CC=C1C(F)(F)F)[N+](=O)[O-]

    Safety labels

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Odorless 49.86%
    Sweet 33.23%
    Floral 28.79%
    Balsamic 26.38%
    Powdery 23.21%
    Grape 21.99%
    Animal 21.98%
    Fatty 21.81%
    Musk 20.55%
    Bitter 20.11%

     

    Flavor
    Odorless 49.26%
    Bitter 45.54%
    Mild 29.61%
    Bland 22.55%
    Nitrile 19.89%
    Sweet-like 19.76%
    Orange flower 19.02%
    Bread crust 18.91%
    Yeast 18.83%
    Scallion 18.68%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    5.62 (weak acid)

    Molecular weight
    191.11 g/mol

    Flash point

    • 92.65 ˚C est.

  • Synonyms

    • 4-Nitrobenzotrifluoride
    • 402-54-0
    • 1-Nitro-4-(trifluoromethyl)benzene
    • p-Nitrobenzotrifluoride
    • Benzene, 1-nitro-4-(trifluoromethyl)-
    • 4-(TRIFLUOROMETHYL)NITROBENZENE
    • 4-Nitro-alpha,alpha,alpha-trifluorotoluene
    • 4-NITRO-A,A,A-TRIFLUOROTOLUENE
    • p-Nitro(trifluoromethyl)benzene
    • NSC 159121
    • 4-nitro-1-(trifluoromethyl)benzene
    • NSC-159121
    • ALPHA,ALPHA,ALPHA-TRIFLUORO-P-NITROTOLUENE
    • 4-Nitro-.alpha.,.alpha.,.alpha.-trifluorotoluene
    • MFCD00007358
    • p-nitro-Trifluoromethylphenol
    • EINECS 206-948-3
    • 4-nitrobenzotrifluorid
    • 4-(TRIFLUOROMETHYL)-1-NITROBENZENE
    • N47TT2JQ3Y
    • SCHEMBL439543
    • 4-Nitrobenzotrifluoride, 98%
    • DTXSID0075281
    • 1-Nitro-4-trifluoromethyl-benzene
    • 1-nitro-4-(trifluoromethyl)-benzene
    • NSC159121
    • AKOS015889713
    • P-(TRIFLUOROMETHYL)NITROBENZENE
    • AC-4147
    • CS-W015852
    • FN97995
    • AS-16062
    • A1677
    • N0902
    • NS00043263
    • Toluene, 4-nitro-.alpha.,.alpha.,.alpha.-trifluoro-
    • TOLUENE, ALPHA,ALPHA,ALPHA-TRIFLUORO-P-NITRO-
    • Z56762338
    • 4-Nitro-alpha,alpha,alpha-trifluorotoluene;4-(trifluoromethyl)nitrobenzene

  • Applications

    P-Nitrobenzotrifluoride (CAS 402-54-0) is used as an intermediate in organic synthesis, providing a building block for fluorinated aryl compounds with a para nitro substituent. It may be used as a precursor to para-substituted anilines after nitro reduction, supporting pharmaceutical and agrochemical development. It is employed as a dye and pigment intermediate, enabling synthesis of nitro- or amino-aryl dyes. It is used in coatings and inks as a specialty intermediate for fluorinated or nitro-aryl materials. It is also explored in research and development for advanced polymer and material applications.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 321.21
    methanol 621.28
    isopropanol 160.64
    water 6.12
    ethyl acetate 640.74
    n-propanol 186.2
    acetone 987.45
    n-butanol 173.75
    acetonitrile 617.01
    DMF 1653.45
    toluene 245.53
    isobutanol 94.17
    1,4-dioxane 584.44
    methyl acetate 569.88
    THF 670.24
    2-butanone 616.24
    n-pentanol 173.28
    sec-butanol 167.39
    n-hexane 23.83
    ethylene glycol 146.53
    NMP 936.74
    cyclohexane 23.2
    DMSO 1834.69
    n-butyl acetate 347.53
    n-octanol 264.85
    chloroform 256.69
    n-propyl acetate 395.19
    acetic acid 268.04
    dichloromethane 399.29
    cyclohexanone 507.1
    propylene glycol 92.56
    isopropyl acetate 386.08
    DMAc 1034.55
    2-ethoxyethanol 634.59
    isopentanol 129.47
    n-heptane 35.85
    ethyl formate 381.3
    1,2-dichloroethane 447.36
    n-hexanol 200.74
    2-methoxyethanol 851.49
    isobutyl acetate 105.13
    tetrachloromethane 50.97
    n-pentyl acetate 380.02
    transcutol 1718.28
    n-heptanol 183.67
    ethylbenzene 150.57
    MIBK 341.05
    2-propoxyethanol 586.66
    tert-butanol 184.39
    MTBE 217.73
    2-butoxyethanol 395.45
    propionic acid 183.39
    o-xylene 216.58
    formic acid 325.11
    diethyl ether 465.91
    m-xylene 201.2
    p-xylene 125.89
    chlorobenzene 178.6
    dimethyl carbonate 413.0
    n-octane 32.28
    formamide 730.76
    cyclopentanone 575.82
    2-pentanone 661.05
    anisole 407.8
    cyclopentyl methyl ether 328.66
    gamma-butyrolactone 645.4
    1-methoxy-2-propanol 583.89
    pyridine 511.41
    3-pentanone 542.05
    furfural 802.17
    n-dodecane 32.36
    diethylene glycol 573.12
    diisopropyl ether 153.17
    tert-amyl alcohol 190.18
    acetylacetone 980.09
    n-hexadecane 36.16
    acetophenone 456.65
    methyl propionate 564.05
    isopentyl acetate 190.7
    trichloroethylene 642.8
    n-nonanol 249.68
    cyclohexanol 133.99
    benzyl alcohol 273.33
    2-ethylhexanol 127.96
    isooctanol 120.82
    dipropyl ether 224.83
    1,2-dichlorobenzene 205.84
    ethyl lactate 242.16
    propylene carbonate 295.72
    n-methylformamide 858.34
    2-pentanol 165.11
    n-pentane 32.9
    1-propoxy-2-propanol 366.78
    1-methoxy-2-propyl acetate 400.95
    2-(2-methoxypropoxy) propanol 438.6
    mesitylene 142.09
    ε-caprolactone 462.1
    p-cymene 116.9
    epichlorohydrin 785.93
    1,1,1-trichloroethane 216.81
    2-aminoethanol 163.03
    morpholine-4-carbaldehyde 1145.66
    sulfolane 772.53
    2,2,4-trimethylpentane 17.33
    2-methyltetrahydrofuran 379.74
    n-hexyl acetate 512.67
    isooctane 14.04
    2-(2-butoxyethoxy)ethanol 727.25
    sec-butyl acetate 239.8
    tert-butyl acetate 399.98
    decalin 20.58
    glycerin 181.08
    diglyme 1037.17
    acrylic acid 222.69
    isopropyl myristate 227.36
    n-butyric acid 217.99
    acetyl acetate 420.91
    di(2-ethylhexyl) phthalate 141.81
    ethyl propionate 414.77
    nitromethane 1374.18
    1,2-diethoxyethane 658.86
    benzonitrile 336.08
    trioctyl phosphate 134.08
    1-bromopropane 194.6
    gamma-valerolactone 916.98
    n-decanol 196.03
    triethyl phosphate 140.43
    4-methyl-2-pentanol 99.7
    propionitrile 305.05
    vinylene carbonate 323.18
    1,1,2-trichlorotrifluoroethane 475.42
    DMS 417.62
    cumene 94.99
    2-octanol 192.47
    2-hexanone 408.68
    octyl acetate 304.53
    limonene 144.54
    1,2-dimethoxyethane 959.21
    ethyl orthosilicate 120.81
    tributyl phosphate 152.07
    diacetone alcohol 461.86
    N,N-dimethylaniline 292.81
    acrylonitrile 512.85
    aniline 219.99
    1,3-propanediol 242.83
    bromobenzene 169.95
    dibromomethane 240.86
    1,1,2,2-tetrachloroethane 421.09
    2-methyl-cyclohexyl acetate 163.18
    tetrabutyl urea 261.23
    diisobutyl methanol 94.21
    2-phenylethanol 279.32
    styrene 195.37
    dioctyl adipate 243.67
    dimethyl sulfate 642.76
    ethyl butyrate 289.62
    methyl lactate 358.18
    butyl lactate 264.3
    diethyl carbonate 181.73
    propanediol butyl ether 379.0
    triethyl orthoformate 170.92
    p-tert-butyltoluene 116.14
    methyl 4-tert-butylbenzoate 374.26
    morpholine 540.96
    tert-butylamine 94.63
    n-dodecanol 150.99
    dimethoxymethane 1029.65
    ethylene carbonate 252.52
    cyrene 315.21
    2-ethoxyethyl acetate 584.9
    2-ethylhexyl acetate 169.51
    1,2,4-trichlorobenzene 223.31
    4-methylpyridine 517.76
    dibutyl ether 280.73
    2,6-dimethyl-4-heptanol 94.21
    DEF 857.61
    dimethyl isosorbide 571.47
    tetrachloroethylene 322.34
    eugenol 449.7
    triacetin 410.82
    span 80 319.84
    1,4-butanediol 138.53
    1,1-dichloroethane 240.64
    2-methyl-1-pentanol 139.58
    methyl formate 748.82
    2-methyl-1-butanol 125.14
    n-decane 48.93
    butyronitrile 267.75
    3,7-dimethyl-1-octanol 172.73
    1-chlorooctane 155.35
    1-chlorotetradecane 75.46
    n-nonane 44.15
    undecane 39.97
    tert-butylcyclohexane 16.55
    cyclooctane 20.55
    cyclopentanol 116.25
    tetrahydropyran 299.83
    tert-amyl methyl ether 264.32
    2,5,8-trioxanonane 835.68
    1-hexene 86.02
    2-isopropoxyethanol 375.47
    2,2,2-trifluoroethanol 184.47
    methyl butyrate 425.41

    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