1,3-Dinitrobenzene

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  • Identifiers

    CAS number
    99-65-0

    Molecular formula
    C6H4N2O4

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

    Safety labels

    Acute Toxic
    Acute Toxic

    Health Hazard
    Health

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Sweet 47.15%
    Odorless 46.43%
    Balsamic 31.03%
    Powdery 29.47%
    Fatty 28.39%
    Burnt 27.97%
    Creamy 27.97%
    Caramellic 27.06%
    Nutty 26.94%
    Vanilla 26.69%

     

    Flavor
    Bitter 53.67%
    Odorless 51.85%
    Mild 28.94%
    Very mild 24.95%
    Nutty 24.53%
    Faint 22.59%
    Nitrile 21.61%
    Urine 21.49%
    Bread crust 20.8%
    Yeast 20.53%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.5

    pKa est.
    6.73 (neutral)

    Molecular weight
    168.11 g/mol

    Melting point expt.

    • 194 °F (NTP, 1992)
    • 89-90 °C
    • 89-174 °C
    • 90 °C
    • 192 °F

    Boiling point

    • 556 °F at 756 mmHg (NTP, 1992)
    • 302.8 °C @ 770 mm Hg
    • 299-319 °C
    • 300-303 °C
    • 572 °F

    Flash point

    • 140.83 ˚C est.
    • 302 °F (NIOSH, 2024)
    • 302 °F
    • 302 °F (CLOSED CUP)
    • 149 °C

    Solubility expt.

    • 0.02 % (NIOSH, 2024)
    • 1 g dissolves in 2000 ml cold water, 320 ml boiling water; 1 g dissolves in 37 ml alcohol, 20 ml boiling alcohol; freely sol in chloroform, ethyl acetate
    • Very soluble in acetone and ethanol; soluble in ether
    • In water, 533 mg/l @ 25 °C
    • Insol in water
    • Solubility in water: very poor
    • 0.02%

  • Synonyms

    • 1,3-Dinitrobenzene
    • 99-65-0
    • M-DINITROBENZENE
    • 2,4-Dinitrobenzene
    • Benzene, 1,3-dinitro-
    • meta-Dinitrobenzene
    • Dinitrobenzene
    • 1,3-Dinitrobenzol
    • Benzene, m-dinitro-
    • 3-dinitrobenzene
    • DINITROPHENYLENE
    • m-DNB
    • Dinitrobenzene, m-
    • Dwunitrobenzen
    • 1,3-Dinitro-benzene
    • NSC 7189
    • CCRIS 1802
    • HSDB 4017
    • EINECS 202-776-8
    • UNII-DK8B627BU0
    • meta-dinitrobenzene?
    • 1,3 Dinitrobenzene
    • DTXSID9024065
    • CHEBI:51397
    • AI3-02913
    • BENZINUM DINITRICUM
    • UN 1597 (Salt/Mix)
    • M-DINITROBENZENE [MI]
    • DK8B627BU0
    • DTXCID204065
    • BENZINUM DINITRICUM [HPUS]
    • 1,3-DINITROBENZENE [HSDB]
    • NSC-7189
    • NCGC00091351-02
    • NCGC00091351-03
    • Dwunitrobenzen [Polish]
    • CAS-99-65-0
    • 1,3-Dinitrobenceno
    • Binitrobenzene
    • mDinitrobenzene
    • m-dinitrobenzol
    • Benzene, dinitro
    • metaDinitrobenzene
    • Benzene, mdinitro
    • m-Dinitro-benzene
    • 1,3-DNB
    • 1,3Dinitrobenzol
    • 1,3dinitrobenzene
    • 2,4Dinitrobenzene
    • 1,3-dintrobenzene
    • 1,3-dinitrobenzeno
    • 1,3-Dinitro-benzen
    • Benzene, 1,3dinitro
    • WLN: WNR CNW
    • DINITROBENZENE [MI]
    • SCHEMBL36632
    • ghl.PD_Mitscher_leg0.916
    • CHEMBL114070
    • SCHEMBL13815840
    • SCHEMBL17347353
    • CHEBI:51396
    • m-Dinitrobenzene (ACGIH:OSHA)
    • NSC7189
    • m-Dinitrobenzene, liquid or solid
    • Tox21_111119
    • Tox21_400032
    • MFCD00007222
    • STL282471
    • AKOS000120046
    • DB02680
    • 1,3-Dinitrobenzene, analytical standard
    • NCGC00091351-01
    • NCGC00091351-04
    • BS-42215
    • 1,3-Dinitrobenzene, 97% anhydrous basis
    • DB-032004
    • D0817
    • NS00014601
    • 1,3-Dinitrobenzene 10 microg/mL in Methanol
    • EN300-19976
    • A23174
    • D87507
    • AE-562/40238126
    • Q2653558
    • F0001-2338
    • m-Dinitrobenzene, liquid or solid [UN1597] [Poison]
    • Z104476262
    • 1,3-Dinitrobenzene, certified reference material, TraceCERT(R)
    • 1,3-Dinitrobenzene, for HPLC derivatization, for the detection of steroids

  • Applications

    1,3-Dinitrobenzene (CAS 99-65-0) is an industrial chemical primarily used as an intermediate in the synthesis of aromatic amines such as m-phenylenediamine, which underpins the production of azo dyes and pigments. Its nitro groups can be reduced to the corresponding amine, providing a building block for azo dye chemistry and pigment applications in textiles and coatings. It also serves as a precursor to diamine monomers used in specialty polymers and coatings. In research and development, it is commonly evaluated as a precursor for aromatic amine synthesis and related derivatives, subject to local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 70.74
    methanol 163.41
    isopropanol 24.31
    water 0.93
    ethyl acetate 593.74
    n-propanol 46.09
    acetone 1230.0
    n-butanol 32.34
    acetonitrile 1213.53
    DMF 1754.68
    toluene 303.17
    isobutanol 21.66
    1,4-dioxane 816.93
    methyl acetate 1204.57
    THF 678.37
    2-butanone 811.53
    n-pentanol 48.5
    sec-butanol 39.01
    n-hexane 2.7
    ethylene glycol 76.22
    NMP 1259.87
    cyclohexane 3.18
    DMSO 1277.96
    n-butyl acetate 271.56
    n-octanol 77.14
    chloroform 233.3
    n-propyl acetate 405.96
    acetic acid 334.55
    dichloromethane 505.74
    cyclohexanone 493.6
    propylene glycol 35.44
    isopropyl acetate 223.0
    DMAc 1320.31
    2-ethoxyethanol 378.79
    isopentanol 29.15
    n-heptane 5.81
    ethyl formate 361.52
    1,2-dichloroethane 517.93
    n-hexanol 57.7
    2-methoxyethanol 430.4
    isobutyl acetate 120.97
    tetrachloromethane 18.28
    n-pentyl acetate 198.91
    transcutol 1716.46
    n-heptanol 47.07
    ethylbenzene 138.32
    MIBK 162.55
    2-propoxyethanol 268.28
    tert-butanol 42.34
    MTBE 125.38
    2-butoxyethanol 157.24
    propionic acid 194.47
    o-xylene 179.31
    formic acid 253.18
    diethyl ether 188.34
    m-xylene 139.52
    p-xylene 160.97
    chlorobenzene 321.17
    dimethyl carbonate 431.36
    n-octane 4.64
    formamide 917.21
    cyclopentanone 808.37
    2-pentanone 384.33
    anisole 569.59
    cyclopentyl methyl ether 228.36
    gamma-butyrolactone 1143.43
    1-methoxy-2-propanol 201.59
    pyridine 1116.42
    3-pentanone 384.58
    furfural 1272.92
    n-dodecane 6.75
    diethylene glycol 274.47
    diisopropyl ether 44.25
    tert-amyl alcohol 57.84
    acetylacetone 856.96
    n-hexadecane 8.25
    acetophenone 630.58
    methyl propionate 557.79
    isopentyl acetate 174.45
    trichloroethylene 1120.1
    n-nonanol 75.28
    cyclohexanol 39.84
    benzyl alcohol 278.29
    2-ethylhexanol 47.68
    isooctanol 34.55
    dipropyl ether 83.49
    1,2-dichlorobenzene 289.18
    ethyl lactate 151.97
    propylene carbonate 380.17
    n-methylformamide 923.41
    2-pentanol 27.64
    n-pentane 1.99
    1-propoxy-2-propanol 147.83
    1-methoxy-2-propyl acetate 299.16
    2-(2-methoxypropoxy) propanol 270.95
    mesitylene 72.73
    ε-caprolactone 502.98
    p-cymene 63.01
    epichlorohydrin 1223.67
    1,1,1-trichloroethane 243.83
    2-aminoethanol 70.17
    morpholine-4-carbaldehyde 1486.32
    sulfolane 973.18
    2,2,4-trimethylpentane 3.07
    2-methyltetrahydrofuran 419.14
    n-hexyl acetate 301.52
    isooctane 2.17
    2-(2-butoxyethoxy)ethanol 401.39
    sec-butyl acetate 189.31
    tert-butyl acetate 230.93
    decalin 7.01
    glycerin 85.95
    diglyme 853.62
    acrylic acid 321.68
    isopropyl myristate 113.8
    n-butyric acid 121.47
    acetyl acetate 442.28
    di(2-ethylhexyl) phthalate 85.27
    ethyl propionate 337.94
    nitromethane 2915.15
    1,2-diethoxyethane 467.24
    benzonitrile 537.07
    trioctyl phosphate 57.68
    1-bromopropane 106.71
    gamma-valerolactone 1181.97
    n-decanol 60.61
    triethyl phosphate 101.8
    4-methyl-2-pentanol 20.8
    propionitrile 298.7
    vinylene carbonate 448.84
    1,1,2-trichlorotrifluoroethane 473.54
    DMS 493.29
    cumene 66.14
    2-octanol 41.11
    2-hexanone 338.73
    octyl acetate 159.52
    limonene 72.93
    1,2-dimethoxyethane 743.72
    ethyl orthosilicate 76.45
    tributyl phosphate 87.12
    diacetone alcohol 213.28
    N,N-dimethylaniline 240.82
    acrylonitrile 885.31
    aniline 226.22
    1,3-propanediol 76.04
    bromobenzene 313.81
    dibromomethane 196.71
    1,1,2,2-tetrachloroethane 468.12
    2-methyl-cyclohexyl acetate 143.2
    tetrabutyl urea 135.15
    diisobutyl methanol 29.9
    2-phenylethanol 214.06
    styrene 248.32
    dioctyl adipate 185.66
    dimethyl sulfate 675.6
    ethyl butyrate 193.7
    methyl lactate 217.04
    butyl lactate 123.37
    diethyl carbonate 148.72
    propanediol butyl ether 169.37
    triethyl orthoformate 108.38
    p-tert-butyltoluene 55.61
    methyl 4-tert-butylbenzoate 223.21
    morpholine 602.47
    tert-butylamine 16.67
    n-dodecanol 45.07
    dimethoxymethane 672.34
    ethylene carbonate 287.06
    cyrene 260.69
    2-ethoxyethyl acetate 467.75
    2-ethylhexyl acetate 152.27
    1,2,4-trichlorobenzene 359.73
    4-methylpyridine 920.37
    dibutyl ether 130.04
    2,6-dimethyl-4-heptanol 29.9
    DEF 602.9
    dimethyl isosorbide 443.48
    tetrachloroethylene 300.4
    eugenol 272.38
    triacetin 429.5
    span 80 167.76
    1,4-butanediol 53.71
    1,1-dichloroethane 253.33
    2-methyl-1-pentanol 46.34
    methyl formate 985.74
    2-methyl-1-butanol 32.06
    n-decane 10.13
    butyronitrile 154.82
    3,7-dimethyl-1-octanol 65.33
    1-chlorooctane 57.27
    1-chlorotetradecane 26.64
    n-nonane 8.33
    undecane 8.39
    tert-butylcyclohexane 5.51
    cyclooctane 2.37
    cyclopentanol 53.33
    tetrahydropyran 260.2
    tert-amyl methyl ether 126.74
    2,5,8-trioxanonane 612.31
    1-hexene 22.85
    2-isopropoxyethanol 210.86
    2,2,2-trifluoroethanol 206.96
    methyl butyrate 387.54

    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