4-Nitrophenol

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  • Identifiers

    CAS number
    100-02-7

    Molecular formula
    C6H5NO3

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

    Safety labels

    Irritant
    Irritant

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Phenolic 60.42%
    Sweet 52.66%
    Odorless 41.69%
    Vanilla 41.43%
    Nutty 37.21%
    Balsamic 36.29%
    Bitter 33.14%
    Burnt 31.71%
    Almond 31.14%
    Medicinal 31.07%

     

    Flavor
    Bitter 54.61%
    Odorless 46.04%
    Mild 38.16%
    Phenolic 36.74%
    Nutty 33.59%
    Faint 24.62%
    Urine 23.07%
    Nitrile 22.23%
    Very mild 22.16%
    Bread crust 21.23%

     

    Odor impact est.
    Low

    Odor threshold

    • 58.3 MG/L
    • Detection in air: 2.3 mg/cu m
    • Detection in water: 2.5 mg/L

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    8.61 (weak base)

    Molecular weight
    139.11 g/mol

    Melting point expt.

    • 235 to 239 °F (Sublimes) (NTP, 1992)
    • 113.8 °C
    • 113-114 °C
    • 111-116 °C
    • 235-239 °F (sublimes)

    Boiling point

    • 534 °F at 760 mmHg (Decomposes) (NTP, 1992)
    • 279 °C
    • 279 °C (Decomposes)
    • 534 °F

    Flash point

    • 146.87 ˚C est.
    • 377 °F (NTP, 1992)
    • 377 °F
    • 169 °C

    Solubility expt.

    • less than 0.1 mg/mL at 70 °F (NTP, 1992)
    • 11600 mg/L (at 20 °C)
    • Solubility in water, 269,000 mg/L at 90 °C
    • Freely soluble in alcohol, chloroform, ether; soluble in solution of fixed alkali hydroxides and carbonates
    • Very soluble in ethanol, ether, and acetone
    • In water, 32.8 g/L at 40 °C
    • In water, 10,000 mg/L at 15 °C; 16,000 ng/L at 25 °C
    • In water, 15,600 mg/L at 25 °C
    • 11.6 mg/mL
    • Solubility in water, g/100ml at 20 °C: 1.24

  • Synonyms

    • 4-Nitrophenol
    • p-nitrophenol
    • 100-02-7
    • Phenol, 4-nitro-
    • Paranitrophenol
    • Niphen
    • 4-Hydroxynitrobenzene
    • p-Hydroxynitrobenzene
    • para-nitrophenol
    • Phenol, p-nitro-
    • Mononitrophenol
    • Paranitrofenol
    • Paranitrofenolo
    • p-Nitrofenol
    • 4-Nitrofenol
    • Caswell No. 603
    • RCRA waste number U170
    • NCI-C55992
    • p-Nitrofenol [Czech]
    • Paranitrofenol [Dutch]
    • 4-Nitrofenol [Dutch]
    • Paranitrophenol [French,German]
    • Paranitrofenolo [Italian]
    • 1-Hydroxy-4-nitrobenzene
    • PNP
    • UN1663
    • CCRIS 2316
    • EPA Pesticide Chemical Code 056301
    • CHEBI:16836
    • HSDB 1157
    • 4-nitro-phenol
    • AI3-04856
    • RCRA waste no. U170
    • NSC 1317
    • EINECS 202-811-7
    • UNII-Y92ZL45L4R
    • MFCD00007331
    • DTXSID0021834
    • NITROPHENOL, P-
    • NSC-1317
    • PHENOL,4-NITRO
    • P-NITROPHENOL [MI]
    • 4-NITROPHENOL [HSDB]
    • P-NITROPHENOL [MART.]
    • DTXCID201834
    • SR-1C2
    • Y92ZL45L4R
    • EC 202-811-7
    • p-Nitrophenol [UN1663] [Poison]
    • PARACETAMOL IMPURITY F [EP IMPURITY]
    • P-NITROPHENOL (MART.)
    • CAS-100-02-7
    • Nitrophenol (para)
    • NPO
    • PARACETAMOL IMPURITY F (EP IMPURITY)
    • pNitrofenol
    • pNitrophenol
    • 4nitrophenol
    • 4Nitrofenol
    • p-nitro phenol
    • Phenol, pnitro
    • 4-nitryl phenol
    • 4- nitrophenol
    • 4-nitro phenol
    • 4-nitrophenol-
    • Phenol, 4nitro
    • 3qvu
    • phenol, 4-nitro
    • pHydroxynitrobenzene
    • 4Hydroxynitrobenzene
    • RPN
    • para-hydroxynitrobenzene
    • WLN: WNR DQ
    • 4-Hydroxy-1-nitrobenzene
    • bmse000223
    • Epitope ID:161303
    • O2NC6H4OH
    • SCHEMBL1839
    • CHEMBL14130
    • SGCUT00249
    • 4-Nitrophenol, puriss., 99%
    • SCHEMBL13906248
    • SCHEMBL14501907
    • BDBM31678
    • CHEBI:39362
    • NSC1317
    • 4-Nitrophenol, Reference Material
    • to_000002
    • Tox21_202444
    • Tox21_300117
    • 4-Nitrophenol, reagent grade, 98%
    • MSK9037-100M
    • s6196
    • STL281865
    • AKOS000118985
    • 4-Nitrophenol, spectrophotometric grade
    • DB04417
    • FN00318
    • RP10002
    • USEPA/OPP Pesticide Code: 056301
    • NCGC00247904-01
    • NCGC00247904-02
    • NCGC00254220-01
    • NCGC00259993-01
    • 4-Nitrophenol 100 microg/mL in Methanol
    • 4-Nitrophenol, ReagentPlus(R), >=99%
    • AS-13146
    • BP-20405
    • 4-Nitrophenol 10 microg/mL in Acetonitrile
    • DS-005476
    • N0161
    • N0162
    • N0220
    • NS00010495
    • EN300-18010
    • 4-Nitrophenol Solution in Methanol, 100ug/mL
    • 4-Nitrophenol, JIS special grade, >=99.0%
    • C00870
    • 4-Nitrophenol, PESTANAL(R), analytical standard
    • A800004
    • AE-562/40217722
    • Q656269
    • Z57127483
    • F9995-1636
    • 4-Nitrophenol, certified reference material, TraceCERT(R)

  • Applications

    4-Nitrophenol (CAS 100-02-7) is a versatile chemical used as an intermediate in pharmaceutical synthesis, notably as a precursor to p-aminophenol for acetaminophen/paracetamol; it also serves as a building block for azo dye and pigment intermediates used in coatings and ink formulations; it may be employed as a precursor in the synthesis of certain agrochemicals; and it is used as an analytical reference standard/reagent in chemical analyses (e.g., UV-Vis spectroscopy and chromatographic methods).

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 42.53
    methanol 59.84
    isopropanol 30.24
    water 0.89
    ethyl acetate 157.26
    n-propanol 28.02
    acetone 283.57
    n-butanol 27.47
    acetonitrile 106.84
    DMF 447.28
    toluene 12.34
    isobutanol 20.58
    1,4-dioxane 239.17
    methyl acetate 236.19
    THF 359.38
    2-butanone 202.2
    n-pentanol 35.77
    sec-butanol 33.46
    n-hexane 0.55
    ethylene glycol 33.64
    NMP 714.73
    cyclohexane 0.4
    DMSO 454.07
    n-butyl acetate 112.21
    n-octanol 55.33
    chloroform 14.73
    n-propyl acetate 115.63
    acetic acid 172.57
    dichloromethane 45.29
    cyclohexanone 136.38
    propylene glycol 31.33
    isopropyl acetate 100.57
    DMAc 458.38
    2-ethoxyethanol 150.68
    isopentanol 38.48
    n-heptane 1.96
    ethyl formate 97.85
    1,2-dichloroethane 56.72
    n-hexanol 42.63
    2-methoxyethanol 178.32
    isobutyl acetate 55.22
    tetrachloromethane 1.71
    n-pentyl acetate 97.0
    transcutol 1175.67
    n-heptanol 39.0
    ethylbenzene 11.07
    MIBK 81.82
    2-propoxyethanol 136.86
    tert-butanol 65.67
    MTBE 81.03
    2-butoxyethanol 113.73
    propionic acid 92.61
    o-xylene 14.45
    formic acid 119.23
    diethyl ether 62.04
    m-xylene 11.98
    p-xylene 15.57
    chlorobenzene 24.58
    dimethyl carbonate 121.51
    n-octane 1.16
    formamide 280.12
    cyclopentanone 315.82
    2-pentanone 130.77
    anisole 91.7
    cyclopentyl methyl ether 92.63
    gamma-butyrolactone 488.69
    1-methoxy-2-propanol 129.14
    pyridine 141.75
    3-pentanone 95.27
    furfural 389.9
    n-dodecane 2.07
    diethylene glycol 149.64
    diisopropyl ether 20.93
    tert-amyl alcohol 66.49
    acetylacetone 257.16
    n-hexadecane 2.48
    acetophenone 122.48
    methyl propionate 140.56
    isopentyl acetate 98.3
    trichloroethylene 110.3
    n-nonanol 51.48
    cyclohexanol 26.46
    benzyl alcohol 69.12
    2-ethylhexanol 33.19
    isooctanol 32.46
    dipropyl ether 36.96
    1,2-dichlorobenzene 28.25
    ethyl lactate 70.17
    propylene carbonate 196.36
    n-methylformamide 195.46
    2-pentanol 28.08
    n-pentane 0.61
    1-propoxy-2-propanol 103.7
    1-methoxy-2-propyl acetate 160.71
    2-(2-methoxypropoxy) propanol 191.74
    mesitylene 8.52
    ε-caprolactone 194.6
    p-cymene 16.35
    epichlorohydrin 382.48
    1,1,1-trichloroethane 22.83
    2-aminoethanol 39.96
    morpholine-4-carbaldehyde 581.12
    sulfolane 517.82
    2,2,4-trimethylpentane 1.28
    2-methyltetrahydrofuran 199.58
    n-hexyl acetate 166.82
    isooctane 1.14
    2-(2-butoxyethoxy)ethanol 291.12
    sec-butyl acetate 78.49
    tert-butyl acetate 125.95
    decalin 1.29
    glycerin 70.43
    diglyme 470.35
    acrylic acid 126.68
    isopropyl myristate 56.92
    n-butyric acid 76.67
    acetyl acetate 136.59
    di(2-ethylhexyl) phthalate 53.7
    ethyl propionate 88.72
    nitromethane 629.3
    1,2-diethoxyethane 199.32
    benzonitrile 83.74
    trioctyl phosphate 38.81
    1-bromopropane 12.95
    gamma-valerolactone 429.88
    n-decanol 39.53
    triethyl phosphate 48.66
    4-methyl-2-pentanol 23.77
    propionitrile 49.72
    vinylene carbonate 159.16
    1,1,2-trichlorotrifluoroethane 225.55
    DMS 187.65
    cumene 9.82
    2-octanol 30.6
    2-hexanone 111.8
    octyl acetate 82.6
    limonene 23.92
    1,2-dimethoxyethane 215.59
    ethyl orthosilicate 39.95
    tributyl phosphate 53.31
    diacetone alcohol 167.87
    N,N-dimethylaniline 52.12
    acrylonitrile 100.82
    aniline 38.67
    1,3-propanediol 60.3
    bromobenzene 15.86
    dibromomethane 12.67
    1,1,2,2-tetrachloroethane 67.06
    2-methyl-cyclohexyl acetate 68.53
    tetrabutyl urea 70.17
    diisobutyl methanol 22.92
    2-phenylethanol 69.55
    styrene 14.59
    dioctyl adipate 96.73
    dimethyl sulfate 233.82
    ethyl butyrate 76.02
    methyl lactate 102.95
    butyl lactate 78.75
    diethyl carbonate 59.36
    propanediol butyl ether 159.3
    triethyl orthoformate 56.4
    p-tert-butyltoluene 15.12
    methyl 4-tert-butylbenzoate 121.14
    morpholine 216.04
    tert-butylamine 21.62
    n-dodecanol 28.73
    dimethoxymethane 180.63
    ethylene carbonate 109.39
    cyrene 178.62
    2-ethoxyethyl acetate 231.37
    2-ethylhexyl acetate 72.23
    1,2,4-trichlorobenzene 51.99
    4-methylpyridine 118.3
    dibutyl ether 61.76
    2,6-dimethyl-4-heptanol 22.92
    DEF 173.71
    dimethyl isosorbide 276.94
    tetrachloroethylene 35.27
    eugenol 120.06
    triacetin 240.25
    span 80 128.27
    1,4-butanediol 35.0
    1,1-dichloroethane 28.87
    2-methyl-1-pentanol 42.9
    methyl formate 207.92
    2-methyl-1-butanol 30.49
    n-decane 3.15
    butyronitrile 40.49
    3,7-dimethyl-1-octanol 48.34
    1-chlorooctane 20.62
    1-chlorotetradecane 8.96
    n-nonane 2.39
    undecane 2.61
    tert-butylcyclohexane 1.5
    cyclooctane 0.33
    cyclopentanol 45.63
    tetrahydropyran 90.15
    tert-amyl methyl ether 66.58
    2,5,8-trioxanonane 354.19
    1-hexene 4.51
    2-isopropoxyethanol 117.72
    2,2,2-trifluoroethanol 98.45
    methyl butyrate 107.61

    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