Sodium 3-nitrobenzenesulfonate

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  • Identifiers

    CAS number
    127-68-4

    Molecular formula
    C6H4NNaO5S

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Odorless 84.02%
    Burnt 22.27%
    Bitter 19.95%
    Cooked 19.39%
    Savory 17.09%
    Roasted 16.66%
    Sour 15.86%
    Clean 14.62%
    Nutty 14.1%
    Pungent 14.08%

     

    Flavor
    Bitter 69.62%
    Odorless 41.1%
    Nitrile 21.48%
    Mild 20.7%
    Bland 20.32%
    Urine 19.8%
    Bread crust 19.53%
    Taco 19.1%
    Very mild 18.99%
    Very strong 18.9%

     

    Odor impact est.
    Low

  • Properties

    pKa est.
    5.07 (weak acid)

    Molecular weight
    225.16 g/mol

    Flash point

    • 154.41 ˚C est.

  • Synonyms

    • 127-68-4
    • SODIUM 3-NITROBENZENESULFONATE
    • 3-Nitrobenzenesulfonic acid sodium salt
    • Sodium m-nitrobenzenesulfonate
    • Tiskan [Czech]
    • Ludigol
    • Nacan
    • Ludigol F,60
    • Tiskan
    • Benzenesulfonic acid, 3-nitro-, sodium salt
    • 3-Nitrobenzenesulfonic acid, sodium salt
    • HSDB 5614
    • m-Nitrobenzenesulfonic acid, sodium salt
    • NSC 9795
    • EINECS 204-857-3
    • Nitrobenzen-m-sulfonan sodny
    • UNII-1F11SXJ4C6
    • Nitrobenzen-m-sulfonan sodny [Czech]
    • m-Nitrobenzenesulfonic acid sodium salt
    • DTXSID2027048
    • DTXCID107048
    • EC 204-857-3
    • NSC-9795
    • TISKAN (CZECH)
    • SODIUM 3-NITROBENZENESULFONATE [HSDB]
    • NITROBENZEN-M-SULFONAN SODNY (CZECH)
    • Nitrobenzenmsulfonan sodny
    • RefChem:183678
    • Sodium mnitrobenzenesulfonate
    • mNitrobenzenesulfonic acid sodium salt
    • 3Nitrobenzenesulfonic acid, sodium salt
    • Benzenesulfonic acid, 3nitro, sodium salt
    • Benzenesulfonic acid, mnitro, sodium salt
    • SODIUM M-NITROBENZENESULFONATE [INCI]
    • 204-857-3
    • Ludigol [Russian]
    • Sodium 3-nitrobenzenesulphonate
    • Nitrol S
    • MFCD00007490
    • Benzenesulfonic acid, 3-nitro-, sodium salt (1:1)
    • Benzenesulfonic acid, m-nitro-, sodium salt
    • sodium 3-nitrobenzene-1-sulfonate
    • sodium;3-nitrobenzenesulfonate
    • sodium m-nitrobenzene sulfonate
    • 1F11SXJ4C6
    • m-nitrobenzene sulfonic acid sodium salt
    • Benzenesulfonic acid, m-nitro-, sodium salt (8CI); 3-Nitrobenzenesulfonic acid sodium salt
    • sodium 3-nitrophenylsulfonate
    • Sodium3-nitrobenzenesulphonate
    • sodium m-nitrobezene sulfonate
    • SCHEMBL340713
    • sodium m-nitrobenzenesulphonate
    • orb1306487
    • sodium 3-nitro-benzenesulfonate
    • sodium 3-nitrobenzene sulfonate
    • sodium m-nitrobenzene-sulphonate
    • CHEMBL3188704
    • sodium 3-nitrobenzene sulphonate
    • sodium 3-nitro-benzene sulfonate
    • 3-nitrobenzene sulfonate sodium salt
    • Tox21_200902
    • Sodium 3-nitrobenzenesulfonate, 98%
    • 3-nitrobenzensulfonic acid sodium salt
    • AKOS015900868
    • FS00835
    • 3-nitro-phenylsulfonic acid sodium salt
    • 3-nitro benzenesulfonic acid sodium salt
    • 3-nitro-benzenesulfonic acid sodium salt
    • 3-nitrobenzene sulfonic acid sodium salt
    • m-nitrobenzene sulphonic acid sodium salt
    • NCGC00258456-01
    • 3-nitrobenzene sulphonic acid sodium salt
    • AC-11596
    • AS-12915
    • CAS-127-68-4
    • SY009200
    • DB-041868
    • N0141
    • NS00078117
    • EN300-142340
    • Q27252345
    • F1113-0115
    • 127-68-4

  • Applications

    Sodium 3-nitrobenzenesulfonate (CAS 127-68-4) is primarily used as an intermediate in the synthesis of sulfonated aryl compounds for azo dyes and pigments, with the nitro group reducible to form meta-aminosulfonate derivatives that serve in colorant chemistry. It also functions as a hydrophilic building block for polymer and coating formulations to improve solubility and dye/pigment compatibility. Additionally, it is commonly evaluated as an intermediate in the synthesis of pharmaceutical and agrochemical sulfonated arylamines and can be used as a research and development reagent for dye-related chemistry and analytical standards. Overall, its applications are concentrated in colorant manufacture, polymer and coating materials, and organic synthesis, with formulation and regulatory considerations varying by jurisdiction.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 309.2
    methanol 688.85
    isopropanol 122.11
    water 9.68
    ethyl acetate 473.1
    n-propanol 155.11
    acetone 1218.66
    n-butanol 115.99
    acetonitrile 878.53
    DMF 2631.39
    toluene 264.1
    isobutanol 65.77
    1,4-dioxane 607.58
    methyl acetate 664.68
    THF 856.9
    2-butanone 748.12
    n-pentanol 106.55
    sec-butanol 136.89
    n-hexane 2.28
    ethylene glycol 268.03
    NMP 1169.14
    cyclohexane 5.1
    DMSO 1710.74
    n-butyl acetate 207.45
    n-octanol 175.07
    chloroform 103.95
    n-propyl acetate 325.3
    acetic acid 299.71
    dichloromethane 224.76
    cyclohexanone 486.67
    propylene glycol 141.06
    isopropyl acetate 249.2
    DMAc 1500.27
    2-ethoxyethanol 617.68
    isopentanol 80.2
    n-heptane 8.43
    ethyl formate 319.74
    1,2-dichloroethane 296.32
    n-hexanol 130.94
    2-methoxyethanol 1113.65
    isobutyl acetate 80.63
    tetrachloromethane 9.08
    n-pentyl acetate 237.87
    transcutol 1473.4
    n-heptanol 115.3
    ethylbenzene 93.41
    MIBK 213.53
    2-propoxyethanol 471.77
    tert-butanol 129.8
    MTBE 142.81
    2-butoxyethanol 280.89
    propionic acid 205.94
    o-xylene 163.22
    formic acid 482.87
    diethyl ether 300.3
    m-xylene 150.38
    p-xylene 80.79
    chlorobenzene 177.54
    dimethyl carbonate 365.01
    n-octane 6.93
    formamide 1371.75
    cyclopentanone 748.65
    2-pentanone 524.4
    anisole 401.29
    cyclopentyl methyl ether 306.48
    gamma-butyrolactone 783.93
    1-methoxy-2-propanol 639.43
    pyridine 827.11
    3-pentanone 428.91
    furfural 908.2
    n-dodecane 9.58
    diethylene glycol 522.35
    diisopropyl ether 61.21
    tert-amyl alcohol 140.6
    acetylacetone 830.05
    n-hexadecane 11.22
    acetophenone 452.64
    methyl propionate 513.09
    isopentyl acetate 123.3
    trichloroethylene 472.31
    n-nonanol 163.77
    cyclohexanol 108.38
    benzyl alcohol 307.66
    2-ethylhexanol 73.61
    isooctanol 71.57
    dipropyl ether 110.92
    1,2-dichlorobenzene 139.52
    ethyl lactate 196.41
    propylene carbonate 263.84
    n-methylformamide 1284.51
    2-pentanol 99.83
    n-pentane 5.07
    1-propoxy-2-propanol 270.8
    1-methoxy-2-propyl acetate 271.96
    2-(2-methoxypropoxy) propanol 286.0
    mesitylene 72.24
    ε-caprolactone 385.21
    p-cymene 57.17
    epichlorohydrin 840.27
    1,1,1-trichloroethane 78.81
    2-aminoethanol 225.77
    morpholine-4-carbaldehyde 1270.72
    sulfolane 793.02
    2,2,4-trimethylpentane 2.63
    2-methyltetrahydrofuran 408.15
    n-hexyl acetate 320.09
    isooctane 1.99
    2-(2-butoxyethoxy)ethanol 484.23
    sec-butyl acetate 158.91
    tert-butyl acetate 230.9
    decalin 4.0
    glycerin 284.39
    diglyme 747.72
    acrylic acid 289.02
    isopropyl myristate 116.44
    n-butyric acid 169.48
    acetyl acetate 267.02
    di(2-ethylhexyl) phthalate 78.93
    ethyl propionate 264.92
    nitromethane 1683.97
    1,2-diethoxyethane 365.58
    benzonitrile 366.09
    trioctyl phosphate 68.81
    1-bromopropane 91.24
    gamma-valerolactone 991.7
    n-decanol 125.66
    triethyl phosphate 70.65
    4-methyl-2-pentanol 49.26
    propionitrile 328.37
    vinylene carbonate 291.97
    1,1,2-trichlorotrifluoroethane 400.86
    DMS 274.64
    cumene 45.98
    2-octanol 103.87
    2-hexanone 324.57
    octyl acetate 178.27
    limonene 73.63
    1,2-dimethoxyethane 730.17
    ethyl orthosilicate 57.32
    tributyl phosphate 78.81
    diacetone alcohol 326.05
    N,N-dimethylaniline 227.36
    acrylonitrile 707.4
    aniline 316.55
    1,3-propanediol 281.47
    bromobenzene 141.36
    dibromomethane 111.29
    1,1,2,2-tetrachloroethane 255.45
    2-methyl-cyclohexyl acetate 112.37
    tetrabutyl urea 141.78
    diisobutyl methanol 38.82
    2-phenylethanol 249.25
    styrene 150.2
    dioctyl adipate 146.04
    dimethyl sulfate 533.17
    ethyl butyrate 156.7
    methyl lactate 349.38
    butyl lactate 165.12
    diethyl carbonate 92.98
    propanediol butyl ether 332.46
    triethyl orthoformate 87.38
    p-tert-butyltoluene 52.71
    methyl 4-tert-butylbenzoate 223.1
    morpholine 621.13
    tert-butylamine 48.81
    n-dodecanol 87.58
    dimethoxymethane 1139.22
    ethylene carbonate 197.05
    cyrene 265.89
    2-ethoxyethyl acetate 401.94
    2-ethylhexyl acetate 99.59
    1,2,4-trichlorobenzene 180.66
    4-methylpyridine 702.16
    dibutyl ether 135.82
    2,6-dimethyl-4-heptanol 38.82
    DEF 686.28
    dimethyl isosorbide 368.56
    tetrachloroethylene 176.19
    eugenol 299.93
    triacetin 298.88
    span 80 202.13
    1,4-butanediol 129.49
    1,1-dichloroethane 139.66
    2-methyl-1-pentanol 75.05
    methyl formate 1016.3
    2-methyl-1-butanol 79.88
    n-decane 15.2
    butyronitrile 223.01
    3,7-dimethyl-1-octanol 104.23
    1-chlorooctane 78.66
    1-chlorotetradecane 31.72
    n-nonane 12.7
    undecane 12.26
    tert-butylcyclohexane 2.76
    cyclooctane 3.88
    cyclopentanol 117.4
    tetrahydropyran 275.26
    tert-amyl methyl ether 161.64
    2,5,8-trioxanonane 518.37
    1-hexene 21.03
    2-isopropoxyethanol 302.88
    2,2,2-trifluoroethanol 166.86
    methyl butyrate 319.93

    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