Benzenesulfonic Acid

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  • Identifiers

    CAS number
    98-11-3

    Molecular formula
    C6H6O3S

    SMILES
    C1=CC=C(C=C1)S(=O)(=O)O

    Safety labels

    Corrosive
    Corrosive

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Odorless 79.74%
    Sulfurous 26.43%
    Burnt 24.25%
    Cooked 21.99%
    Pungent 19.76%
    Bitter 18.64%
    Roasted 18.27%
    Savory 17.71%
    Garlic 15.09%
    Sour 14.91%

     

    Flavor
    Bitter 71.27%
    Odorless 27.29%
    Nitrile 21.95%
    Balsam 21.64%
    Urine 20.97%
    Gooseberry 19.34%
    Formyl 19.31%
    Almond shell 19.25%
    Bread crust 19.15%
    Moth ball 19.09%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    0.0

    pKa est.
    8.26 (weak base)

    Molecular weight
    158.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Melting point expt.

    • 109 to 111 °F (NTP, 1992)
    • 50-51 °C (ANHYDROUS)
    • 51 °C

    Boiling point

    • 190 °C

    Flash point

    • 134.25 ˚C est.
    • 113 °C

    Solubility expt.

    • 5 to 10 mg/mL at 72 °F (NTP, 1992)
    • SOL IN WATER & ALCOHOL; SLIGHTLY SOL IN BENZENE; INSOL IN ETHER & CARBON DISULFIDE
    • SOL IN ACETIC ACID
    • Solubility in water, g/100ml at 20 °C: 93

  • Synonyms

    • BENZENESULFONIC ACID
    • 98-11-3
    • Phenylsulfonic acid
    • Benzenesulphonic acid
    • Besylic acid
    • benzensulfonic acid
    • Benzene sulphonic acid
    • Benzenemonosulfonic acid
    • Benzene sulfonic acid
    • Kyselina benzensulfonova
    • CCRIS 4595
    • HSDB 2642
    • Blu-gard snitizing teat dip
    • EINECS 202-638-7
    • BRN 0742513
    • 17-120A
    • DTXSID9024568
    • CHEBI:64455
    • AI3-15297
    • UNII-685928Z18A
    • MFCD00011689
    • DTXCID404568
    • 685928Z18A
    • EC 202-638-7
    • 4-11-00-00027 (Beilstein Handbook Reference)
    • BENZENESULFONIC ACID (II)
    • BENZENESULFONIC ACID [II]
    • CAS-98-11-3
    • Kyselina benzensulfonova [Czech]
    • benezenesulfonate
    • benzenesulphonicacid
    • phenyl sulfonic acid
    • benzolsulfonsäure
    • starbld0034875
    • Ph-SO3H
    • SCHEMBL2509
    • CHEMBL1422641
    • BENZENESULFONIC ACID [MI]
    • BENZENESULFONIC ACID [HSDB]
    • BCP30635
    • CS-D1398
    • STR07703
    • Benzenesulfonic acid, 98.0% (T)
    • Tox21_201960
    • Tox21_303131
    • STL280343
    • AKOS015856636
    • FB01600
    • PB48035
    • BENZENESULFONIC ACID (SURFACTANT)
    • NCGC00091687-01
    • NCGC00091687-02
    • NCGC00256989-01
    • NCGC00259509-01
    • Benzenesulfonic acid, (benzene < 2 ppm)
    • Benzenesulfonic acid, technical grade, 90%
    • B0030
    • B3408
    • NS00009548
    • Benzenesulfonic acid, technical, >=90% (T)
    • EN300-84101
    • D89012
    • SBI-0653930.0001
    • Q421494
    • SR-01000944759
    • SR-01000944759-1
    • Phenylsulfonic acid;Besylic acid;Kyselina benzensulfonova
    • InChI=1/C6H6O3S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,7,8,9
    • 202-638-7
    • p-Toluenesulfonic acid, polymer bound (MP-TsOH), loading: 3-7 mmol/g, poly(stryene-co-DVB) resin, 30 - 60 mesh

  • Applications

    Benzenesulfonic acid, CAS 98-11-3, is an important intermediate in the production of sulfonated aromatic compounds used for dyes and pigments; it also serves as a precursor to sulfonic derivatives for polymers, resins, and related materials. In addition, benzenesulfonic acid acts as a strong acid catalyst in organic synthesis, used in reactions such as esterifications and acylations as an alternative to inorganic acids in certain processes. It is also a foundational building block for the synthesis of pharmaceuticals and other specialty chemicals, where sulfonated derivatives are prepared for various industrial applications. These uses illustrate the role of benzenesulfonic acid as an intermediate and catalyst in industrial manufacturing and materials science.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 329.38
    methanol 477.73
    isopropanol 206.85
    water 17.62
    ethyl acetate 138.22
    n-propanol 196.66
    acetone 481.47
    n-butanol 147.74
    acetonitrile 208.25
    DMF 2166.1
    toluene 50.39
    isobutanol 91.39
    1,4-dioxane 395.23
    methyl acetate 208.2
    THF 528.97
    2-butanone 327.45
    n-pentanol 106.48
    sec-butanol 179.2
    n-hexane 4.74
    ethylene glycol 182.22
    NMP 662.44
    cyclohexane 7.42
    DMSO 979.64
    n-butyl acetate 82.97
    n-octanol 131.94
    chloroform 43.47
    n-propyl acetate 98.01
    acetic acid 109.38
    dichloromethane 37.31
    cyclohexanone 301.05
    propylene glycol 152.18
    isopropyl acetate 115.57
    DMAc 964.43
    2-ethoxyethanol 319.5
    isopentanol 82.28
    n-heptane 8.18
    ethyl formate 121.4
    1,2-dichloroethane 78.1
    n-hexanol 134.68
    2-methoxyethanol 600.32
    isobutyl acetate 37.63
    tetrachloromethane 11.25
    n-pentyl acetate 98.26
    transcutol 487.48
    n-heptanol 105.93
    ethylbenzene 34.01
    MIBK 145.97
    2-propoxyethanol 315.51
    tert-butanol 157.43
    MTBE 107.73
    2-butoxyethanol 202.22
    propionic acid 114.14
    o-xylene 55.01
    formic acid 140.37
    diethyl ether 163.31
    m-xylene 53.07
    p-xylene 31.82
    chlorobenzene 48.61
    dimethyl carbonate 123.95
    n-octane 6.99
    formamide 362.62
    cyclopentanone 464.95
    2-pentanone 267.29
    anisole 113.88
    cyclopentyl methyl ether 176.16
    gamma-butyrolactone 368.9
    1-methoxy-2-propanol 450.82
    pyridine 197.69
    3-pentanone 194.0
    furfural 298.07
    n-dodecane 8.0
    diethylene glycol 309.34
    diisopropyl ether 42.92
    tert-amyl alcohol 142.92
    acetylacetone 316.53
    n-hexadecane 9.02
    acetophenone 122.28
    methyl propionate 174.54
    isopentyl acetate 60.28
    trichloroethylene 111.13
    n-nonanol 115.67
    cyclohexanol 119.04
    benzyl alcohol 101.89
    2-ethylhexanol 61.77
    isooctanol 65.32
    dipropyl ether 69.31
    1,2-dichlorobenzene 46.14
    ethyl lactate 90.78
    propylene carbonate 126.56
    n-methylformamide 582.91
    2-pentanol 119.99
    n-pentane 7.38
    1-propoxy-2-propanol 187.14
    1-methoxy-2-propyl acetate 122.81
    2-(2-methoxypropoxy) propanol 151.24
    mesitylene 40.81
    ε-caprolactone 180.47
    p-cymene 30.52
    epichlorohydrin 272.61
    1,1,1-trichloroethane 39.04
    2-aminoethanol 224.06
    morpholine-4-carbaldehyde 617.3
    sulfolane 459.33
    2,2,4-trimethylpentane 4.44
    2-methyltetrahydrofuran 212.38
    n-hexyl acetate 142.93
    isooctane 4.34
    2-(2-butoxyethoxy)ethanol 242.46
    sec-butyl acetate 59.63
    tert-butyl acetate 119.83
    decalin 5.12
    glycerin 242.43
    diglyme 342.65
    acrylic acid 111.75
    isopropyl myristate 62.19
    n-butyric acid 108.01
    acetyl acetate 74.04
    di(2-ethylhexyl) phthalate 46.26
    ethyl propionate 89.4
    nitromethane 360.87
    1,2-diethoxyethane 146.96
    benzonitrile 107.52
    trioctyl phosphate 50.38
    1-bromopropane 36.73
    gamma-valerolactone 520.54
    n-decanol 92.78
    triethyl phosphate 37.03
    4-methyl-2-pentanol 58.76
    propionitrile 134.25
    vinylene carbonate 108.7
    1,1,2-trichlorotrifluoroethane 200.91
    DMS 85.46
    cumene 24.21
    2-octanol 91.6
    2-hexanone 134.66
    octyl acetate 89.57
    limonene 39.04
    1,2-dimethoxyethane 379.91
    ethyl orthosilicate 33.93
    tributyl phosphate 45.08
    diacetone alcohol 215.25
    N,N-dimethylaniline 95.32
    acrylonitrile 202.15
    aniline 97.92
    1,3-propanediol 246.58
    bromobenzene 33.61
    dibromomethane 27.91
    1,1,2,2-tetrachloroethane 113.78
    2-methyl-cyclohexyl acetate 53.76
    tetrabutyl urea 84.87
    diisobutyl methanol 40.58
    2-phenylethanol 125.13
    styrene 36.75
    dioctyl adipate 67.33
    dimethyl sulfate 217.89
    ethyl butyrate 65.48
    methyl lactate 188.23
    butyl lactate 93.87
    diethyl carbonate 37.84
    propanediol butyl ether 204.03
    triethyl orthoformate 42.9
    p-tert-butyltoluene 31.94
    methyl 4-tert-butylbenzoate 123.84
    morpholine 429.75
    tert-butylamine 79.43
    n-dodecanol 69.99
    dimethoxymethane 591.93
    ethylene carbonate 88.05
    cyrene 137.4
    2-ethoxyethyl acetate 127.3
    2-ethylhexyl acetate 47.51
    1,2,4-trichlorobenzene 55.26
    4-methylpyridine 182.94
    dibutyl ether 69.77
    2,6-dimethyl-4-heptanol 40.58
    DEF 376.12
    dimethyl isosorbide 193.07
    tetrachloroethylene 74.6
    eugenol 158.15
    triacetin 98.78
    span 80 127.49
    1,4-butanediol 120.31
    1,1-dichloroethane 53.04
    2-methyl-1-pentanol 60.02
    methyl formate 350.16
    2-methyl-1-butanol 83.82
    n-decane 12.2
    butyronitrile 118.87
    3,7-dimethyl-1-octanol 77.17
    1-chlorooctane 52.08
    1-chlorotetradecane 22.96
    n-nonane 10.92
    undecane 9.77
    tert-butylcyclohexane 4.65
    cyclooctane 4.1
    cyclopentanol 159.19
    tetrahydropyran 206.31
    tert-amyl methyl ether 101.3
    2,5,8-trioxanonane 259.42
    1-hexene 21.95
    2-isopropoxyethanol 183.18
    2,2,2-trifluoroethanol 74.73
    methyl butyrate 115.06

    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