3-Nitrotoluene

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  • Identifiers

    CAS number
    99-08-1

    Molecular formula
    C7H7NO2

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

    Safety labels

    Acute Toxic
    Acute Toxic

    Health Hazard
    Health

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Floral 55.16%
    Sweet 55.1%
    Powdery 40.64%
    Honey 40.26%
    Phenolic 37.6%
    Balsamic 33.18%
    Animal 31.13%
    Almond 31.09%
    Vanilla 29.41%
    Aromatic 28.96%

     

    Flavor
    Bitter 39.49%
    Phenolic 37.33%
    Odorless 33.2%
    Mild 30.38%
    Balsam 28.91%
    Sweet 24.75%
    Honey 24.32%
    Nutty 23.79%
    Powdery 23.63%
    Faint 23.23%

     

    Odor impact est.
    Low

    Odor threshold

    • Odor Threshold Low: 0.05 [mmHg]. Odor threshold from "Quick Guide: The Electronic NIOSH Pocket Guide to Chemical Hazards"
    • 1.74 ppm

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    7.8 (neutral)

    Molecular weight
    137.14 g/mol

    Melting point expt.

    • 59.9 °F (NTP, 1992)
    • 15.5 °C
    • 16.1 °C
    • 59 °F

    Boiling point

    • 450.7 °F at 760 mmHg (NTP, 1992)
    • 232 °C at 760 mm Hg
    • 231.9 °C
    • 450 °F

    Flash point

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

    Solubility expt.

    • less than 1 mg/mL at 70 °F (NTP, 1992)
    • In water, 500 mg/L at 30 °C; 450 mg/L at 20 °C
    • Miscible with alcohol and ether; sol in benzene.
    • Soluble in most organic solvents such as ethanol, benzene, and diethyl ether
    • Solubility in water, g/100ml at 20 °C: 0.05
    • 0.05%

  • Synonyms

    • 3-Nitrotoluene
    • 1-Methyl-3-nitrobenzene
    • m-Nitrotoluene
    • 99-08-1
    • Benzene, 1-methyl-3-nitro-
    • 3-Nitrotoluol
    • Toluene, m-nitro-
    • m-Methylnitrobenzene
    • 3-Methylnitrobenzene
    • Nitrotoluene, m-
    • m-Nitrotoluol
    • Nitrotoluene, all isomers
    • CCRIS 2312
    • 3-Nitrotoluene, 99%
    • HSDB 2937
    • m-nitro toluene
    • 3-Methyl-1-nitrobenzene
    • 1-methyl-3-nitro-benzene
    • NSC 9578
    • EINECS 202-728-6
    • UNII-29A9W826KQ
    • 3-Nitrobenzyl radical
    • DTXSID5021831
    • CHEBI:39931
    • M-MONONITROTOLUENE
    • NSC-9578
    • M-NITROTOLUENE [MI]
    • 3-NITROTOLUENE [HSDB]
    • CHEMBL114059
    • DTXCID001831
    • EC 202-728-6
    • meta-Nitrotoluol
    • 29A9W826KQ
    • UN 1664
    • MNT
    • 3-mononitrotoluene
    • CAS-99-08-1
    • 3NT
    • Nitrotoluene, m-isomer
    • metaNitrotoluol
    • mNitrotoluene
    • mNitrotoluol
    • Method 8330 Calibration Standard Solution B; 3-Nitrotoluene
    • 3Nitrotoluene
    • 3Nitrotoluol
    • Toluene, mnitro
    • mMethylnitrobenzene
    • Toluene, m-nitro
    • 3Methylnitrobenzene
    • 1Methyl3nitrobenzene
    • Nitrotoluene, meto-
    • MFCD00007265
    • M-NITROPHENYLMETHANE
    • WLN: WNR C1
    • SCHEMBL92055
    • 3-METHYL NITROBENZENE
    • 36-37-3
    • MLS001055494
    • m-Nitrotoluene (ACGIH:OSHA)
    • m-Nitrotoluene, liquid or solid
    • SCHEMBL10731554
    • SCHEMBL19334362
    • DTXSID90210136
    • NSC9578
    • HMS3039H14
    • 3-Nitrotoluene, analytical standard
    • 3-nitrotoluene, p-methylnitrobenzene
    • Benzene, 1-methyl-3-nitro-(9CI)
    • Tox21_202435
    • Tox21_300007
    • BDBM50008563
    • STL283957
    • AKOS000121051
    • NCGC00090732-01
    • NCGC00090732-02
    • NCGC00090732-03
    • NCGC00090732-04
    • NCGC00254182-01
    • NCGC00259984-01
    • BS-43801
    • SMR000677943
    • N0274
    • NS00002108
    • EN300-21681
    • C19486
    • F21441
    • A845960
    • Q2816005
    • m-Nitrotoluene, liquid or solid [UN1664] [Poison]
    • F0001-2330
    • Z104508722

  • Applications

    3-Nitrotoluene (CAS 99-08-1) primarily serves as an intermediate in the production of azo dyes and pigments for the textile and industrial color sectors, by reduction to 3-toluidine to enable azo coupling and related color-forming reactions. It is also used as a precursor to aniline derivatives for dye and pigment chemistries, as well as for specialty chemicals used in plastics, coatings, and inks. Additionally, it may be evaluated for specific synthetic applications in the broader chemical industry and research and development. Its use is subject to local regulations and formulation limits, and it should be handled with appropriate safety measures in accordance with applicable guidelines.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 221.48
    methanol 289.81
    isopropanol 133.39
    water 0.61
    ethyl acetate 1084.09
    n-propanol 165.74
    acetone 1151.87
    n-butanol 170.19
    acetonitrile 1152.67
    DMF 1614.5
    toluene 379.62
    isobutanol 112.67
    1,4-dioxane 769.62
    methyl acetate 1217.23
    THF 916.27
    2-butanone 1003.53
    n-pentanol 123.49
    sec-butanol 153.29
    n-hexane 20.82
    ethylene glycol 68.35
    NMP 733.78
    cyclohexane 26.73
    DMSO 773.2
    n-butyl acetate 330.29
    n-octanol 114.29
    chloroform 656.37
    n-propyl acetate 363.8
    acetic acid 179.13
    dichloromethane 848.41
    cyclohexanone 589.78
    propylene glycol 58.21
    isopropyl acetate 383.07
    DMAc 936.25
    2-ethoxyethanol 293.15
    isopentanol 156.18
    n-heptane 16.7
    ethyl formate 475.65
    1,2-dichloroethane 821.42
    n-hexanol 158.51
    2-methoxyethanol 548.2
    isobutyl acetate 143.51
    tetrachloromethane 60.88
    n-pentyl acetate 164.57
    transcutol 1583.75
    n-heptanol 77.75
    ethylbenzene 171.46
    MIBK 309.51
    2-propoxyethanol 384.57
    tert-butanol 205.8
    MTBE 297.99
    2-butoxyethanol 191.93
    propionic acid 201.66
    o-xylene 187.39
    formic acid 103.98
    diethyl ether 461.74
    m-xylene 224.76
    p-xylene 169.51
    chlorobenzene 400.42
    dimethyl carbonate 413.42
    n-octane 11.47
    formamide 326.37
    cyclopentanone 843.78
    2-pentanone 693.86
    anisole 456.27
    cyclopentyl methyl ether 367.42
    gamma-butyrolactone 903.45
    1-methoxy-2-propanol 384.11
    pyridine 698.53
    3-pentanone 573.35
    furfural 778.97
    n-dodecane 12.71
    diethylene glycol 314.04
    diisopropyl ether 108.09
    tert-amyl alcohol 185.13
    acetylacetone 875.12
    n-hexadecane 15.1
    acetophenone 360.97
    methyl propionate 806.65
    isopentyl acetate 249.88
    trichloroethylene 1476.11
    n-nonanol 102.84
    cyclohexanol 132.29
    benzyl alcohol 211.78
    2-ethylhexanol 103.41
    isooctanol 64.97
    dipropyl ether 138.51
    1,2-dichlorobenzene 341.36
    ethyl lactate 146.61
    propylene carbonate 414.49
    n-methylformamide 707.84
    2-pentanol 134.72
    n-pentane 20.03
    1-propoxy-2-propanol 236.82
    1-methoxy-2-propyl acetate 389.63
    2-(2-methoxypropoxy) propanol 284.02
    mesitylene 120.97
    ε-caprolactone 464.3
    p-cymene 76.47
    epichlorohydrin 1237.32
    1,1,1-trichloroethane 548.32
    2-aminoethanol 99.11
    morpholine-4-carbaldehyde 802.87
    sulfolane 658.57
    2,2,4-trimethylpentane 14.03
    2-methyltetrahydrofuran 554.36
    n-hexyl acetate 301.84
    isooctane 14.15
    2-(2-butoxyethoxy)ethanol 413.27
    sec-butyl acetate 211.64
    tert-butyl acetate 353.67
    decalin 24.32
    glycerin 100.32
    diglyme 790.0
    acrylic acid 201.43
    isopropyl myristate 112.28
    n-butyric acid 259.08
    acetyl acetate 495.18
    di(2-ethylhexyl) phthalate 87.81
    ethyl propionate 410.33
    nitromethane 1432.52
    1,2-diethoxyethane 438.98
    benzonitrile 375.26
    trioctyl phosphate 65.96
    1-bromopropane 334.97
    gamma-valerolactone 834.78
    n-decanol 80.4
    triethyl phosphate 107.29
    4-methyl-2-pentanol 93.09
    propionitrile 508.85
    vinylene carbonate 417.85
    1,1,2-trichlorotrifluoroethane 428.96
    DMS 420.02
    cumene 90.87
    2-octanol 66.03
    2-hexanone 343.15
    octyl acetate 143.23
    limonene 94.77
    1,2-dimethoxyethane 659.83
    ethyl orthosilicate 93.74
    tributyl phosphate 93.16
    diacetone alcohol 379.96
    N,N-dimethylaniline 208.78
    acrylonitrile 832.96
    aniline 260.41
    1,3-propanediol 173.15
    bromobenzene 436.9
    dibromomethane 496.92
    1,1,2,2-tetrachloroethane 835.45
    2-methyl-cyclohexyl acetate 134.67
    tetrabutyl urea 130.74
    diisobutyl methanol 72.71
    2-phenylethanol 223.78
    styrene 236.57
    dioctyl adipate 146.48
    dimethyl sulfate 522.33
    ethyl butyrate 236.3
    methyl lactate 255.26
    butyl lactate 129.32
    diethyl carbonate 176.87
    propanediol butyl ether 197.49
    triethyl orthoformate 128.1
    p-tert-butyltoluene 77.4
    methyl 4-tert-butylbenzoate 228.2
    morpholine 693.85
    tert-butylamine 105.02
    n-dodecanol 64.06
    dimethoxymethane 844.47
    ethylene carbonate 321.01
    cyrene 198.65
    2-ethoxyethyl acetate 352.53
    2-ethylhexyl acetate 187.44
    1,2,4-trichlorobenzene 377.41
    4-methylpyridine 725.05
    dibutyl ether 168.29
    2,6-dimethyl-4-heptanol 72.71
    DEF 728.04
    dimethyl isosorbide 421.4
    tetrachloroethylene 415.2
    eugenol 238.03
    triacetin 298.59
    span 80 173.51
    1,4-butanediol 71.67
    1,1-dichloroethane 679.66
    2-methyl-1-pentanol 124.17
    methyl formate 674.72
    2-methyl-1-butanol 137.23
    n-decane 18.95
    butyronitrile 399.54
    3,7-dimethyl-1-octanol 128.23
    1-chlorooctane 92.39
    1-chlorotetradecane 41.7
    n-nonane 17.48
    undecane 15.42
    tert-butylcyclohexane 23.35
    cyclooctane 13.67
    cyclopentanol 136.62
    tetrahydropyran 488.16
    tert-amyl methyl ether 248.41
    2,5,8-trioxanonane 525.65
    1-hexene 97.66
    2-isopropoxyethanol 198.69
    2,2,2-trifluoroethanol 108.53
    methyl butyrate 472.75

    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