4-Nitrotoluene

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  • Identifiers

    CAS number
    99-99-0

    Molecular formula
    C7H7NO2

    SMILES
    CC1=CC=C(C=C1)[N+](=O)[O-]

    Safety labels

    Acute Toxic
    Acute Toxic

    Health Hazard
    Health

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Floral 61.85%
    Sweet 60.9%
    Honey 44.62%
    Powdery 44.45%
    Phenolic 41.07%
    Almond 36.71%
    Balsamic 36.58%
    Cherry 33.64%
    Bitter 33.08%
    Coumarinic 32.51%

     

    Flavor
    Phenolic 41.54%
    Bitter 36.83%
    Odorless 34.16%
    Mild 32.65%
    Balsam 31.68%
    Nutty 28.6%
    Honey 25.94%
    Faint 25.74%
    Powdery 24.86%
    Sweet 24.42%

     

    Odor impact est.
    Low

    Odor threshold

    • Odor Threshold Low: 0.00072 [mmHg]. Odor threshold (detection) from CHEMINFO

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    7.23 (neutral)

    Molecular weight
    137.14 g/mol

    Melting point expt.

    • 130.1 °F (NTP, 1992)
    • 51.7 °C
    • 53-54 °C
    • 126 °F

    Boiling point

    • 460.9 °F at 760 mmHg (NTP, 1992)
    • 238.3 °C
    • Boiling point: 105 °C at 9 mm Hg
    • 238 °C
    • 460 °F

    Flash point

    • 99.39 ˚C est.
    • 223 °F (NTP, 1992)
    • 106 °C
    • 106 °C; 223 °F (Closed cup)
    • 103 °C c.c.
    • 223 °F

    Solubility expt.

    • less than 1 mg/mL at 68.9 °F (NTP, 1992)
    • Soluble in alcohol, benzene, ether, chloroform, acetone
    • Soluble in ethanol; very soluble in ethyl ether, acetone, benzene, carbon tetrachloride, chloroform, pyridine, toluene, carbon disulfide.
    • In water, 442 mg/L at 30 °C
    • In water, 361 mg/L at 25 °C
    • In water, 242 mg/L at 20 °C
    • Solubility in water, g/100ml at 20 °C: 0.035
    • 0.04%

  • Synonyms

    • 4-NITROTOLUENE
    • 1-Methyl-4-nitrobenzene
    • 99-99-0
    • p-Nitrotoluene
    • Benzene, 1-methyl-4-nitro-
    • 4-Methylnitrobenzene
    • 4-Nitrotoluol
    • Toluene, p-nitro-
    • Nitrotoluene, p-
    • p-Methylnitrobenzene
    • para-nitrotoluene
    • NCI-C60537
    • NSC 9579
    • CCRIS 2313
    • DTXSID5023792
    • HSDB 1158
    • UNII-E88IMG14EX
    • NCI 9579
    • EINECS 202-808-0
    • CHEBI:35227
    • AI3-15394
    • NSC-9579
    • 4-NITROPHENYLMETHANE
    • P-NITROTOLUENE [MI]
    • E88IMG14EX
    • 4-NITROTOLUENE [HSDB]
    • CHEMBL155320
    • DTXCID203792
    • EC 202-808-0
    • Nitrotoluenos
    • para-Nitrotoluol
    • Nitrotoluenos [Spanish]
    • CAS-99-99-0
    • Toluene, 4-nitro-
    • Nitrotoluene, p-isomer
    • 4-methyl-1-nitrobenzene
    • 1-methyl-4-nitro-benzene
    • paraNitrotoluol
    • pNitrotoluene
    • Mononitrotoluene
    • 4Nitrotoluene
    • 4Nitrotoluol
    • Toluene, pnitro
    • 4-nitro toluene
    • pMethylnitrobenzene
    • 4Methylnitrobenzene
    • 1Methyl4nitrobenzene
    • Nitrotoluene, para-
    • p-Nitrotoluene Standard
    • 4-Nitrotoluene, 99%
    • METHYL NITROBENZENE
    • NITROTOLUENE (PARA)
    • WLN: WNR D1
    • SCHEMBL73252
    • 4-METHYL NITROBENZENE
    • MLS001055386
    • BIDD:ER0243
    • p-Nitrotoluene (ACGIH:OSHA)
    • SCHEMBL7147554
    • p-Nitrotoluene, liquid or solid
    • SCHEMBL14468668
    • NSC9579
    • HMS3039N17
    • 4-Nitrotoluene, analytical standard
    • BCP26111
    • CS-M3393
    • Benzene, 1-methyl-4-nitro-(9CI)
    • Tox21_201464
    • Tox21_300017
    • BDBM50008545
    • MFCD00007366
    • STL185581
    • AKOS000120058
    • 1-Methyl-4-nitrobenzene;p-Nitrotoluene
    • NCGC00090790-01
    • NCGC00090790-02
    • NCGC00090790-03
    • NCGC00254101-01
    • NCGC00259015-01
    • AC-14710
    • BS-42204
    • SMR000677947
    • TOLUENE,4-NITRO MFC7 H7 N1 O2
    • 4-Nitrotoluene, purum, >=98.0% (GC)
    • TOLUENE,4-NITRO MFC7 H7 N1 O2
    • 4-Nitrotoluene 10 microg/mL in Acetonitrile
    • N0276
    • NS00001022
    • EN300-20074
    • Q2048380
    • p-Nitrotoluene, liquid or solid [UN1664] [Poison]
    • F0001-2342
    • Z104476692
    • 4NT

  • Applications

    4-Nitrotoluene is primarily used as an intermediate for aromatic amine synthesis, notably by reduction to p-toluidine (4-aminotoluene). From p-toluidine it serves as a precursor to p-phenylenediamine, a building block for azo dyes and pigments used in textiles and leather. It also functions as a precursor for the synthesis of azo colorants and related specialty chemicals for polymers and coatings. Other derivative pathways involving nitro/amine aromatic compounds may be explored in industrial synthesis, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 336.92
    methanol 357.38
    isopropanol 193.85
    water 0.53
    ethyl acetate 2275.13
    n-propanol 274.67
    acetone 2411.99
    n-butanol 242.41
    acetonitrile 2693.01
    DMF 3489.35
    toluene 410.32
    isobutanol 187.19
    1,4-dioxane 1460.19
    methyl acetate 2854.23
    THF 2234.08
    2-butanone 2425.93
    n-pentanol 162.51
    sec-butanol 257.61
    n-hexane 12.68
    ethylene glycol 89.45
    NMP 3622.85
    cyclohexane 20.69
    DMSO 1993.6
    n-butyl acetate 609.08
    n-octanol 102.26
    chloroform 1518.97
    n-propyl acetate 705.46
    acetic acid 557.24
    dichloromethane 2722.77
    cyclohexanone 1608.05
    propylene glycol 104.42
    isopropyl acetate 827.31
    DMAc 2508.53
    2-ethoxyethanol 448.4
    isopentanol 230.02
    n-heptane 15.53
    ethyl formate 945.75
    1,2-dichloroethane 2163.79
    n-hexanol 194.42
    2-methoxyethanol 880.5
    isobutyl acetate 291.68
    tetrachloromethane 123.3
    n-pentyl acetate 318.77
    transcutol 2369.28
    n-heptanol 85.41
    ethylbenzene 193.43
    MIBK 570.76
    2-propoxyethanol 526.18
    tert-butanol 277.06
    MTBE 551.98
    2-butoxyethanol 256.57
    propionic acid 594.04
    o-xylene 236.17
    formic acid 262.14
    diethyl ether 773.8
    m-xylene 243.35
    p-xylene 239.26
    chlorobenzene 857.79
    dimethyl carbonate 928.64
    n-octane 7.03
    formamide 1120.4
    cyclopentanone 2782.29
    2-pentanone 1498.38
    anisole 769.16
    cyclopentyl methyl ether 793.68
    gamma-butyrolactone 3420.84
    1-methoxy-2-propanol 606.04
    pyridine 1934.63
    3-pentanone 1233.58
    furfural 2387.83
    n-dodecane 8.78
    diethylene glycol 415.29
    diisopropyl ether 178.18
    tert-amyl alcohol 303.51
    acetylacetone 2074.62
    n-hexadecane 10.88
    acetophenone 799.8
    methyl propionate 1794.58
    isopentyl acetate 462.09
    trichloroethylene 4413.39
    n-nonanol 94.87
    cyclohexanol 208.96
    benzyl alcohol 363.85
    2-ethylhexanol 139.18
    isooctanol 76.35
    dipropyl ether 200.1
    1,2-dichlorobenzene 763.6
    ethyl lactate 259.33
    propylene carbonate 1433.35
    n-methylformamide 1826.78
    2-pentanol 188.27
    n-pentane 13.49
    1-propoxy-2-propanol 306.71
    1-methoxy-2-propyl acetate 711.89
    2-(2-methoxypropoxy) propanol 425.0
    mesitylene 136.12
    ε-caprolactone 1412.55
    p-cymene 107.56
    epichlorohydrin 4249.79
    1,1,1-trichloroethane 1469.24
    2-aminoethanol 164.37
    morpholine-4-carbaldehyde 2416.63
    sulfolane 2737.73
    2,2,4-trimethylpentane 14.69
    2-methyltetrahydrofuran 1742.84
    n-hexyl acetate 509.21
    isooctane 12.94
    2-(2-butoxyethoxy)ethanol 536.07
    sec-butyl acetate 452.33
    tert-butyl acetate 768.14
    decalin 25.65
    glycerin 154.36
    diglyme 1237.72
    acrylic acid 644.94
    isopropyl myristate 162.1
    n-butyric acid 614.02
    acetyl acetate 1224.46
    di(2-ethylhexyl) phthalate 156.46
    ethyl propionate 795.59
    nitromethane 4344.94
    1,2-diethoxyethane 649.15
    benzonitrile 759.57
    trioctyl phosphate 99.88
    1-bromopropane 628.75
    gamma-valerolactone 2780.17
    n-decanol 73.46
    triethyl phosphate 196.02
    4-methyl-2-pentanol 110.15
    propionitrile 1030.05
    vinylene carbonate 1234.6
    1,1,2-trichlorotrifluoroethane 1149.06
    DMS 911.75
    cumene 112.91
    2-octanol 65.41
    2-hexanone 661.21
    octyl acetate 222.4
    limonene 154.27
    1,2-dimethoxyethane 1002.4
    ethyl orthosilicate 156.3
    tributyl phosphate 160.12
    diacetone alcohol 775.44
    N,N-dimethylaniline 330.11
    acrylonitrile 1838.19
    aniline 486.1
    1,3-propanediol 260.78
    bromobenzene 913.23
    dibromomethane 1203.04
    1,1,2,2-tetrachloroethane 2232.76
    2-methyl-cyclohexyl acetate 289.61
    tetrabutyl urea 194.49
    diisobutyl methanol 82.94
    2-phenylethanol 341.38
    styrene 291.79
    dioctyl adipate 273.82
    dimethyl sulfate 1354.7
    ethyl butyrate 461.12
    methyl lactate 514.81
    butyl lactate 209.99
    diethyl carbonate 350.54
    propanediol butyl ether 244.97
    triethyl orthoformate 224.84
    p-tert-butyltoluene 107.31
    methyl 4-tert-butylbenzoate 398.31
    morpholine 1501.53
    tert-butylamine 129.89
    n-dodecanol 55.4
    dimethoxymethane 1308.15
    ethylene carbonate 877.71
    cyrene 418.86
    2-ethoxyethyl acetate 745.12
    2-ethylhexyl acetate 358.09
    1,2,4-trichlorobenzene 959.27
    4-methylpyridine 1661.93
    dibutyl ether 188.12
    2,6-dimethyl-4-heptanol 82.94
    DEF 1704.69
    dimethyl isosorbide 833.31
    tetrachloroethylene 1009.16
    eugenol 346.12
    triacetin 656.22
    span 80 248.03
    1,4-butanediol 98.19
    1,1-dichloroethane 1681.63
    2-methyl-1-pentanol 178.98
    methyl formate 1588.37
    2-methyl-1-butanol 223.22
    n-decane 12.76
    butyronitrile 741.88
    3,7-dimethyl-1-octanol 122.53
    1-chlorooctane 90.78
    1-chlorotetradecane 39.44
    n-nonane 10.9
    undecane 10.67
    tert-butylcyclohexane 22.66
    cyclooctane 8.84
    cyclopentanol 333.81
    tetrahydropyran 1028.81
    tert-amyl methyl ether 438.39
    2,5,8-trioxanonane 800.91
    1-hexene 91.81
    2-isopropoxyethanol 321.45
    2,2,2-trifluoroethanol 327.31
    methyl butyrate 941.76

    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