Dinitrochlorobenzene

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  • Identifiers

    CAS number
    97-00-7

    Molecular formula
    C6H3ClN2O4

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

    Safety labels

    Acute Toxic
    Acute Toxic

    Health Hazard
    Health

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Sweet 54.54%
    Odorless 44.44%
    Powdery 35.47%
    Fatty 32.36%
    Floral 30.04%
    Musk 29.08%
    Vanilla 27.11%
    Creamy 26.79%
    Balsamic 24.26%
    Dry 24.19%

     

    Flavor
    Bitter 63.26%
    Odorless 54.67%
    Mild 29.14%
    Very mild 23.66%
    Bland 21.46%
    Nitrile 20.93%
    Sweet-like 20.15%
    Bread crust 20.09%
    Yeast 20.04%
    Urine 19.41%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    6.41 (neutral)

    Molecular weight
    202.55 g/mol

    Melting point expt.

    • 52-54 °C
    • MELTING POINT: 43 °C /BETA FORM, UNSTABLE/
    • MP: 27 °C /GAMMA FORM, UNSTABLE/
    • 54 °C

    Boiling point

    • 315 °C

    Flash point

    • 147.09 ˚C est.
    • 382 °F (NFPA, 2010)
    • 179 °C
    • 382 °F (194 °C)

    Solubility expt.

    • 13.8 [ug/mL] (The mean of the results at pH 7.4)
    • Soluble in ether, benzene, and carbon disulfide; sparingly soluble in cold, freely soluble in hot alcohol
    • In water, 9.24 mg/L at 25 °C
    • Solubility in water at 15 °C: very poor

  • Synonyms

    • 1-chloro-2,4-dinitrobenzene
    • 2,4-Dinitrochlorobenzene
    • 97-00-7
    • Dinitrochlorobenzene
    • DNCB
    • Chlorodinitrobenzene
    • CDNB
    • Benzene, 1-chloro-2,4-dinitro-
    • 4-Chloro-1,3-dinitrobenzene
    • 2,4-Dinitrophenyl chloride
    • Dinitrochlorobenzol
    • 6-Chloro-1,3-dinitrobenzene
    • 1,3-Dinitro-4-chlorobenzene
    • 2,4-Dinitro-1-chlorobenzene
    • 1-Chloro-2,4-dinitrobenzol
    • ClDNB
    • DNPCl
    • 1-Chlor-2,4-dinitrobenzene
    • 1-Cloro-2,4-dinitrobenzene
    • Caswell No. 389C
    • 1-Chloor-2,4-dinitrobenzeen
    • Dinitrochlorobenzene (VAN)
    • 1-Chlor-2,4-dinitrobenzol
    • NSC 6292
    • 1-chloro-2,4-dinitro-benzene
    • CCRIS 1799
    • UNII-GE3IBT7BMN
    • CHEBI:34718
    • HSDB 5306
    • NSC-6292
    • EINECS 202-551-4
    • 1-CHLORO-2,4-DINITROBENZENE-3,5,6-D3
    • 1-Chloor-2,4-dinitrobenzeen [Dutch]
    • 1-Chloro-2,4-dinitrobenzeen [Dutch]
    • 1-Chloro-2,4-dinitrobenzeen
    • EPA Pesticide Chemical Code 055102
    • 1-Cloro-2,4-dinitrobenzene [Italian]
    • DTXSID6020278
    • AI3-01053
    • NSC6292
    • GE3IBT7BMN
    • 347840-12-4
    • DTXCID00278
    • 1-chloro-2,4-dinitro benzene
    • EC 202-551-4
    • MFCD00007075
    • 2,4-DINITROCHLOROBENZENE [MART.]
    • 1-CHLORO-2,4-DINITROBENZENE [MI]
    • 1-CHLORO-2,4-DINITROBENZENE [HSDB]
    • 1-CHLORO-2,4-DINITROBENZENE [WHO-DD]
    • CAS-97-00-7
    • 2,4-DINITROCHLOROBENZENE (MART.)
    • SMR000857169
    • 1-CHLORO-2,4-DINITROBENZEEN (DUTCH)
    • 1-CLORO-2,4-DINITROBENZENE (ITALIAN)
    • 2,4-dinitro chlorobenzene
    • chloro-2,4-dinitrobenzene
    • 1-Chloro-2,4-dinitrobenzol [German]
    • 1-CHLORO-2, 4-DINITROBENZENE (DINITROCHLOROBENZENE)
    • 1-CHLORO-2, 4-DINITROBENZENE {DINITROCHLOROBENZENE}
    • 2,4dinitrochlorobenzene
    • 1Chlor2,4dinitrobenzol
    • 2,4-dinitrochlorbenzene
    • 1Chlor2,4dinitrobenzene
    • 1Chloro2,4dinitrobenzol
    • 1Cloro2,4dinitrobenzene
    • 2-4 dinitrochlorobenzene
    • 1,3Dinitro4chlorobenzene
    • 1Chloor2,4dinitrobenzeen
    • 1Chloro2,4dinitrobenzeen
    • 2,4Dinitro1chlorobenzene
    • 4Chloro1,3dinitrobenzene
    • 6Chloro1,3dinitrobenzene
    • WLN: WNR BG ENW
    • 2,4Dinitrophenyl chloride
    • 2,4-dinitro-chlorobenzene
    • Epitope ID:110163
    • 2,4-dinitro-chloro-benzene
    • 2,4dinitro-1-chlorobenzene
    • Benzene, 1chloro2,4dinitro
    • SCHEMBL39251
    • 1-CHLORODINITROBENZENE
    • 2-chloro-1,5-dinitrobenzene
    • MLS001332459
    • MLS001332460
    • BIDD:ER0694
    • CHEMBL292687
    • HMS2233O04
    • BCP27853
    • STR01511
    • Tox21_201956
    • Tox21_302802
    • BBL009322
    • BDBM50458521
    • STK387094
    • 1-Chloro-2,4-dinitrobenzene, 97%
    • AKOS000118946
    • 1-Chloro-2,4-dinitrobenzene, ~95%
    • DB11831
    • FD46743
    • 1-Chloro-2,4-dinitrobenzene, >=99%
    • NCGC00164061-01
    • NCGC00164061-02
    • NCGC00164061-03
    • NCGC00256396-01
    • NCGC00259505-01
    • DB-057658
    • NS00003347
    • EN300-18084
    • Q209216
    • 1-Chloro-2,4-dinitrobenzene, technical grade, 95%
    • Z57160126
    • 1-Chloro-2,4-dinitrobenzene 100 microg/mL in Methanol
    • 3-(3-hydroxy-2-methyl-4-oxo-1-pyridyl)propanoic acid
    • F1908-0126

  • Applications

    Dinitrochlorobenzene (CAS 97-00-7) is primarily used as an organic intermediate in the synthesis of nitroaromatic compounds, serving as a precursor for various azo dye and pigment building blocks used in textiles, coatings, and inks. It is also employed as a reagent in organic synthesis to introduce nitro groups onto aromatic rings, enabling downstream transformations that produce pharmaceutical and agrochemical intermediates in some routes. In industry, it is encountered as a starting material for specialty chemicals and polymer-related formulations that incorporate nitro-aryl motifs. The compound is typically handled under strict controlled conditions as a reactive intermediate and its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 30.98
    methanol 56.65
    isopropanol 12.78
    water 0.44
    ethyl acetate 537.51
    n-propanol 25.54
    acetone 980.7
    n-butanol 16.18
    acetonitrile 865.36
    DMF 1490.76
    toluene 480.87
    isobutanol 14.73
    1,4-dioxane 725.67
    methyl acetate 972.11
    THF 671.49
    2-butanone 706.09
    n-pentanol 33.17
    sec-butanol 25.29
    n-hexane 4.36
    ethylene glycol 48.37
    NMP 1486.0
    cyclohexane 7.68
    DMSO 1051.24
    n-butyl acetate 309.38
    n-octanol 57.13
    chloroform 374.59
    n-propyl acetate 474.47
    acetic acid 238.78
    dichloromethane 663.0
    cyclohexanone 555.38
    propylene glycol 25.11
    isopropyl acetate 265.3
    DMAc 1416.53
    2-ethoxyethanol 250.47
    isopentanol 17.95
    n-heptane 10.31
    ethyl formate 317.75
    1,2-dichloroethane 538.32
    n-hexanol 47.0
    2-methoxyethanol 232.93
    isobutyl acetate 163.63
    tetrachloromethane 32.77
    n-pentyl acetate 214.3
    transcutol 1057.92
    n-heptanol 39.41
    ethylbenzene 224.63
    MIBK 175.45
    2-propoxyethanol 219.07
    tert-butanol 27.85
    MTBE 125.37
    2-butoxyethanol 128.87
    propionic acid 171.28
    o-xylene 284.51
    formic acid 158.42
    diethyl ether 151.94
    m-xylene 239.94
    p-xylene 263.15
    chlorobenzene 430.13
    dimethyl carbonate 528.9
    n-octane 6.03
    formamide 569.14
    cyclopentanone 907.3
    2-pentanone 360.88
    anisole 761.92
    cyclopentyl methyl ether 282.01
    gamma-butyrolactone 1198.2
    1-methoxy-2-propanol 138.13
    pyridine 1240.62
    3-pentanone 459.1
    furfural 1345.6
    n-dodecane 7.67
    diethylene glycol 213.13
    diisopropyl ether 55.28
    tert-amyl alcohol 43.91
    acetylacetone 1008.8
    n-hexadecane 9.47
    acetophenone 853.76
    methyl propionate 562.35
    isopentyl acetate 199.78
    trichloroethylene 1353.82
    n-nonanol 59.98
    cyclohexanol 40.55
    benzyl alcohol 314.33
    2-ethylhexanol 50.11
    isooctanol 31.82
    dipropyl ether 107.89
    1,2-dichlorobenzene 388.18
    ethyl lactate 187.81
    propylene carbonate 465.64
    n-methylformamide 638.26
    2-pentanol 18.62
    n-pentane 2.93
    1-propoxy-2-propanol 144.77
    1-methoxy-2-propyl acetate 373.19
    2-(2-methoxypropoxy) propanol 252.05
    mesitylene 121.68
    ε-caprolactone 558.69
    p-cymene 96.09
    epichlorohydrin 1105.21
    1,1,1-trichloroethane 338.02
    2-aminoethanol 41.58
    morpholine-4-carbaldehyde 1478.4
    sulfolane 1234.51
    2,2,4-trimethylpentane 4.9
    2-methyltetrahydrofuran 416.34
    n-hexyl acetate 284.17
    isooctane 3.12
    2-(2-butoxyethoxy)ethanol 304.29
    sec-butyl acetate 255.51
    tert-butyl acetate 284.46
    decalin 12.35
    glycerin 62.88
    diglyme 719.78
    acrylic acid 289.62
    isopropyl myristate 127.92
    n-butyric acid 101.5
    acetyl acetate 510.17
    di(2-ethylhexyl) phthalate 97.69
    ethyl propionate 441.78
    nitromethane 2153.96
    1,2-diethoxyethane 407.8
    benzonitrile 537.92
    trioctyl phosphate 65.28
    1-bromopropane 130.67
    gamma-valerolactone 1219.51
    n-decanol 49.76
    triethyl phosphate 141.5
    4-methyl-2-pentanol 16.26
    propionitrile 252.34
    vinylene carbonate 540.06
    1,1,2-trichlorotrifluoroethane 554.38
    DMS 589.39
    cumene 100.13
    2-octanol 34.81
    2-hexanone 387.33
    octyl acetate 166.1
    limonene 117.05
    1,2-dimethoxyethane 664.31
    ethyl orthosilicate 104.81
    tributyl phosphate 100.19
    diacetone alcohol 215.65
    N,N-dimethylaniline 356.54
    acrylonitrile 717.47
    aniline 286.07
    1,3-propanediol 38.13
    bromobenzene 464.81
    dibromomethane 285.3
    1,1,2,2-tetrachloroethane 599.6
    2-methyl-cyclohexyl acetate 209.91
    tetrabutyl urea 159.33
    diisobutyl methanol 32.84
    2-phenylethanol 232.89
    styrene 371.29
    dioctyl adipate 219.17
    dimethyl sulfate 914.91
    ethyl butyrate 261.64
    methyl lactate 238.41
    butyl lactate 125.2
    diethyl carbonate 195.59
    propanediol butyl ether 121.57
    triethyl orthoformate 153.26
    p-tert-butyltoluene 87.64
    methyl 4-tert-butylbenzoate 274.33
    morpholine 498.85
    tert-butylamine 14.04
    n-dodecanol 38.79
    dimethoxymethane 626.64
    ethylene carbonate 353.31
    cyrene 386.44
    2-ethoxyethyl acetate 481.78
    2-ethylhexyl acetate 194.57
    1,2,4-trichlorobenzene 501.07
    4-methylpyridine 955.04
    dibutyl ether 118.61
    2,6-dimethyl-4-heptanol 32.84
    DEF 591.32
    dimethyl isosorbide 563.92
    tetrachloroethylene 423.61
    eugenol 287.36
    triacetin 498.18
    span 80 157.64
    1,4-butanediol 34.99
    1,1-dichloroethane 295.93
    2-methyl-1-pentanol 37.14
    methyl formate 801.59
    2-methyl-1-butanol 21.43
    n-decane 11.3
    butyronitrile 120.37
    3,7-dimethyl-1-octanol 55.26
    1-chlorooctane 58.91
    1-chlorotetradecane 29.0
    n-nonane 9.27
    undecane 9.33
    tert-butylcyclohexane 9.4
    cyclooctane 5.32
    cyclopentanol 57.66
    tetrahydropyran 264.38
    tert-amyl methyl ether 139.96
    2,5,8-trioxanonane 550.48
    1-hexene 30.34
    2-isopropoxyethanol 171.85
    2,2,2-trifluoroethanol 183.64
    methyl butyrate 469.42

    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