4-Nitrobenzoic Acid

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  • Identifiers

    CAS number
    62-23-7

    Molecular formula
    C7H5NO4

    SMILES
    C1=CC(=CC=C1C(=O)O)[N+](=O)[O-]

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Odorless 59.33%
    Phenolic 38.83%
    Burnt 36.0%
    Sour 35.78%
    Balsamic 34.05%
    Nutty 31.46%
    Aromatic 27.19%
    Bitter 26.33%
    Sweet 25.18%
    Sharp 23.98%

     

    Flavor
    Odorless 58.45%
    Nutty 41.17%
    Mild 38.25%
    Faint 36.6%
    Phenolic 34.47%
    Sour 31.5%
    Very mild 30.33%
    Balsam 28.49%
    Urine 24.85%
    Balsamic 24.67%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    6.12 (neutral)

    Molecular weight
    167.12 g/mol

    Melting point expt.

    • 468 °F (NTP, 1992)
    • Sublimes
    • 242 °C

    Boiling point

    • Sublimes (NTP, 1992)

    Flash point

    • 187.73 ˚C est.
    • 396 °F (NTP, 1992)
    • 202 °C
    • 201 °C c.c.

    Solubility expt.

    • less than 1 mg/mL at 79 °F (NTP, 1992)
    • SOL IN ALCOHOL, HOT WATER
    • Insoluble in cold water
    • One gram dissolves in 2380 mL water, 110 mL alcohol, 12 mL methanol, 150 mL chloroform, 45 mL ether, 20 mL acetone; slightly soluble in benzene, carbon disulfide; insol in petroleum ether.
    • In water, 200 mg/L at 25 °C
    • Solubility in water, g/100ml at 25 °C: 0.03 (poor)

  • Synonyms

    • 4-NITROBENZOIC ACID
    • p-Nitrobenzoic acid
    • 62-23-7
    • Benzoic acid, 4-nitro-
    • Nitrodracylic acid
    • 4-Nitrodracylic acid
    • 1-Carboxy-4-nitrobenzene
    • p-Nitrobenzenecarboxylic acid
    • 4-Nitro-benzoic acid
    • Kyselina p-nitrobenzoova
    • Benzoic acid, p-nitro-
    • p-Nitrodracylic acid
    • NSC 7707
    • para-nitrobenzoic acid
    • MFCD00007352
    • CCRIS 1185
    • HSDB 2140
    • Kyselina p-nitrobenzoova [Czech]
    • UNII-G83NWR61OW
    • EINECS 200-526-2
    • G83NWR61OW
    • p-Carboxynitrobenzene
    • DTXSID3020966
    • AI3-00149
    • CHEBI:262350
    • NSC-7707
    • DTXCID90966
    • CHEMBL101263
    • EC 200-526-2
    • 4-NITROBENZOIC ACID [USP-RS]
    • 4-NITROBENZOIC-2,6-D2 ACID
    • 4-AMINOBENZOIC ACID IMPURITY A [EP IMPURITY]
    • 4-NITROBENZOIC ACID (USP-RS)
    • CAS-62-23-7
    • 4-Nitrobenzoicacid
    • p-nitro benzoic acid
    • 4-AMINOBENZOIC ACID IMPURITY A (EP IMPURITY)
    • pNitrobenzoic acid
    • p-nitro-benzoicacid
    • 4NB
    • 4Nitrodracylic acid
    • p-nitro-benzoic acid
    • 1Carboxy4nitrobenzene
    • Benzoic acid, pnitro
    • 4-Nitro benzoic acid
    • Benzoic acid, 4nitro
    • Kyselina pnitrobenzoova
    • 4-Nitrodr acylic acid
    • para-Carboxynitrobenzene
    • WLN: WNR DVQ
    • pNitrobenzenecarboxylic acid
    • 4-Nitrobenzoic acid, 98%
    • SCHEMBL43476
    • 4-Nitrobenzenecarboxylic acid
    • PARA NITROBENZOIC ACID
    • MLS002454442
    • KYSELINA-P-NITROBENZOOVA
    • SCHEMBL15630318
    • NSC7707
    • HMS3041D05
    • HY-Y0607
    • STR01385
    • Tox21_201258
    • Tox21_300131
    • BDBM50405310
    • STL168880
    • 4-Nitrobenzoic acid, puriss., 99%
    • AKOS000118872
    • AKOS015831344
    • AKOS024268501
    • CS-W020075
    • FN30591
    • PB43175
    • KYSELINA-P-NITROBENZOOVA (CZECH)
    • NCGC00091607-01
    • NCGC00091607-02
    • NCGC00091607-03
    • NCGC00091607-04
    • NCGC00253917-01
    • NCGC00258810-01
    • AC-10993
    • BP-30196
    • PD033171
    • SMR001252222
    • SY002161
    • N0156
    • NS00015670
    • EN300-18011
    • C18625
    • D70606
    • 4-Nitrobenzoic acid, purum, >=98.0% (HPLC)
    • AE-562/40227261
    • 4-Nitrobenzoic acid, Vetec(TM) reagent grade, 98%
    • Q2823227
    • Z57127484
    • F2191-0089
    • 4-Nitrobenzoic acid, United States Pharmacopeia (USP) Reference Standard
    • 200-526-2

  • Applications

    4-Nitrobenzoic acid (CAS 62-23-7) is a versatile synthetic building block used to prepare para-substituted benzoic derivatives and related products. Real-world applications include: serving as a precursor for azo dyes and pigments; a starting material to synthesize 4-aminobenzoic acid (PABA) and amide/ester derivatives for pharmaceutical and cosmetic intermediates; a gateway for synthetic routes in agricultural chemicals; and a building block for polymer and coating applications as a precursor to polymer additives and UV-curable resin systems; subject to local regulations, it may be converted to PABA or related derivatives for UV-filter applications.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 50.26
    methanol 102.03
    isopropanol 25.9
    water 14.26
    ethyl acetate 23.6
    n-propanol 24.34
    acetone 67.21
    n-butanol 13.05
    acetonitrile 10.87
    DMF 358.74
    toluene 10.72
    isobutanol 12.47
    1,4-dioxane 72.53
    methyl acetate 41.88
    THF 35.14
    2-butanone 47.85
    n-pentanol 12.9
    sec-butanol 23.57
    n-hexane 1.01
    ethylene glycol 71.01
    NMP 282.46
    cyclohexane 0.7
    DMSO 339.7
    n-butyl acetate 17.83
    n-octanol 12.6
    chloroform 8.23
    n-propyl acetate 10.51
    acetic acid 37.39
    dichloromethane 17.28
    cyclohexanone 19.81
    propylene glycol 35.81
    isopropyl acetate 14.16
    DMAc 234.79
    2-ethoxyethanol 92.14
    isopentanol 11.94
    n-heptane 1.31
    ethyl formate 19.56
    1,2-dichloroethane 20.92
    n-hexanol 15.7
    2-methoxyethanol 154.07
    isobutyl acetate 1.65
    tetrachloromethane 3.39
    n-pentyl acetate 16.36
    transcutol 304.88
    n-heptanol 13.22
    ethylbenzene 7.02
    MIBK 16.32
    2-propoxyethanol 68.96
    tert-butanol 36.1
    MTBE 23.06
    2-butoxyethanol 43.73
    propionic acid 33.91
    o-xylene 17.07
    formic acid 92.91
    diethyl ether 25.16
    m-xylene 11.14
    p-xylene 4.99
    chlorobenzene 6.68
    dimethyl carbonate 39.95
    n-octane 0.66
    formamide 210.06
    cyclopentanone 35.62
    2-pentanone 28.09
    anisole 32.64
    cyclopentyl methyl ether 18.87
    gamma-butyrolactone 61.52
    1-methoxy-2-propanol 101.6
    pyridine 41.48
    3-pentanone 28.45
    furfural 96.17
    n-dodecane 0.46
    diethylene glycol 107.5
    diisopropyl ether 7.72
    tert-amyl alcohol 36.98
    acetylacetone 49.15
    n-hexadecane 0.53
    acetophenone 39.97
    methyl propionate 39.85
    isopentyl acetate 11.7
    trichloroethylene 31.58
    n-nonanol 12.01
    cyclohexanol 9.3
    benzyl alcohol 28.45
    2-ethylhexanol 8.47
    isooctanol 8.65
    dipropyl ether 10.51
    1,2-dichlorobenzene 10.34
    ethyl lactate 21.73
    propylene carbonate 22.97
    n-methylformamide 145.59
    2-pentanol 14.1
    n-pentane 1.28
    1-propoxy-2-propanol 42.04
    1-methoxy-2-propyl acetate 38.48
    2-(2-methoxypropoxy) propanol 64.68
    mesitylene 7.84
    ε-caprolactone 27.62
    p-cymene 7.05
    epichlorohydrin 62.0
    1,1,1-trichloroethane 7.28
    2-aminoethanol 52.88
    morpholine-4-carbaldehyde 224.17
    sulfolane 150.49
    2,2,4-trimethylpentane 1.28
    2-methyltetrahydrofuran 25.43
    n-hexyl acetate 22.17
    isooctane 0.72
    2-(2-butoxyethoxy)ethanol 87.02
    sec-butyl acetate 5.94
    tert-butyl acetate 22.53
    decalin 0.79
    glycerin 75.6
    diglyme 145.79
    acrylic acid 50.0
    isopropyl myristate 8.13
    n-butyric acid 15.74
    acetyl acetate 13.54
    di(2-ethylhexyl) phthalate 13.35
    ethyl propionate 14.65
    nitromethane 122.65
    1,2-diethoxyethane 38.78
    benzonitrile 12.25
    trioctyl phosphate 8.99
    1-bromopropane 6.28
    gamma-valerolactone 81.64
    n-decanol 8.83
    triethyl phosphate 11.87
    4-methyl-2-pentanol 8.02
    propionitrile 8.19
    vinylene carbonate 21.93
    1,1,2-trichlorotrifluoroethane 95.52
    DMS 34.07
    cumene 4.92
    2-octanol 9.48
    2-hexanone 13.28
    octyl acetate 13.03
    limonene 9.41
    1,2-dimethoxyethane 86.12
    ethyl orthosilicate 9.07
    tributyl phosphate 10.43
    diacetone alcohol 53.84
    N,N-dimethylaniline 29.15
    acrylonitrile 20.51
    aniline 22.28
    1,3-propanediol 47.66
    bromobenzene 4.78
    dibromomethane 8.49
    1,1,2,2-tetrachloroethane 26.43
    2-methyl-cyclohexyl acetate 10.8
    tetrabutyl urea 20.35
    diisobutyl methanol 6.57
    2-phenylethanol 26.89
    styrene 8.0
    dioctyl adipate 15.31
    dimethyl sulfate 109.57
    ethyl butyrate 12.8
    methyl lactate 57.47
    butyl lactate 24.66
    diethyl carbonate 10.52
    propanediol butyl ether 56.03
    triethyl orthoformate 10.59
    p-tert-butyltoluene 7.07
    methyl 4-tert-butylbenzoate 42.55
    morpholine 78.08
    tert-butylamine 15.42
    n-dodecanol 6.06
    dimethoxymethane 124.06
    ethylene carbonate 12.56
    cyrene 61.23
    2-ethoxyethyl acetate 41.5
    2-ethylhexyl acetate 9.14
    1,2,4-trichlorobenzene 15.43
    4-methylpyridine 34.26
    dibutyl ether 8.33
    2,6-dimethyl-4-heptanol 6.57
    DEF 73.87
    dimethyl isosorbide 75.37
    tetrachloroethylene 24.59
    eugenol 48.38
    triacetin 36.09
    span 80 37.68
    1,4-butanediol 25.64
    1,1-dichloroethane 8.35
    2-methyl-1-pentanol 11.57
    methyl formate 101.2
    2-methyl-1-butanol 12.93
    n-decane 0.84
    butyronitrile 5.18
    3,7-dimethyl-1-octanol 10.8
    1-chlorooctane 4.03
    1-chlorotetradecane 1.59
    n-nonane 0.79
    undecane 0.62
    tert-butylcyclohexane 0.72
    cyclooctane 0.56
    cyclopentanol 12.47
    tetrahydropyran 14.28
    tert-amyl methyl ether 26.92
    2,5,8-trioxanonane 104.43
    1-hexene 3.1
    2-isopropoxyethanol 43.44
    2,2,2-trifluoroethanol 38.84
    methyl butyrate 15.93

    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