1-Chloro-4-nitrobenzene

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  • Identifiers

    CAS number
    100-00-5

    Molecular formula
    C6H4ClNO2

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

    Safety labels

    Acute Toxic
    Acute Toxic

    Health Hazard
    Health

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Floral 58.65%
    Sweet 55.28%
    Honey 41.48%
    Powdery 41.16%
    Phenolic 36.15%
    Balsamic 32.79%
    Neroli 31.79%
    Animal 30.09%
    Vanilla 29.66%
    Bitter 29.48%

     

    Flavor
    Odorless 46.28%
    Bitter 45.88%
    Mild 36.04%
    Phenolic 25.22%
    Nutty 23.96%
    Faint 22.14%
    Urine 22.07%
    Nitrile 22.05%
    Orange flower 21.36%
    Bread crust 20.8%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    6.69 (neutral)

    Molecular weight
    157.55 g/mol

    Melting point expt.

    • 182.5 °F (NTP, 1992)
    • 82-84 °C
    • The liquid molar volume is 0.121 cu m/kmol. The IG heat of formation is 3.72X10+7 J/kmol. The heat fusion at the melting point is 1.41X10+7 J/kmol.
    • 182 °F

    Boiling point

    • 468 °F at 760 mmHg (NTP, 1992)
    • 242 °C at 760 mm Hg
    • 242 °C
    • 468 °F

    Flash point

    • 116.35 ˚C est.
    • 230 °F (NTP, 1992)
    • 127 °C
    • 261 °F (closed cup)
    • 261 °F (127 °C) (closed cup)
    • 127 °C c.c.
    • 230 °F
    • 261 °F

    Solubility expt.

    • less than 0.1 mg/mL at 75 °F (NTP, 1992)
    • Sparingly sol in cold alc and freely in boiling alcohol, ether, carbon disulfide.
    • Soluble in organic solvents
    • In water, 225 mg/L at 20 °C
    • Solubility in water: none
    • Slight

  • Synonyms

    • 4-Chloronitrobenzene
    • 1-CHLORO-4-NITROBENZENE
    • 100-00-5
    • p-Chloronitrobenzene
    • Benzene, 1-chloro-4-nitro-
    • p-Nitrochlorobenzene
    • 4-Nitrochlorobenzene
    • PNCB
    • 4-Chloro-1-nitrobenzene
    • p-Nitrophenyl chloride
    • p-Nitrochlorobenzol
    • p-Nitroclorobenzene
    • 1-Nitro-4-chlorobenzene
    • 4-Nitro-1-chlorobenzene
    • p-Nitrochloorbenzeen
    • 1-Chlor-4-nitrobenzol
    • 1-Cloro-4-nitrobenzene
    • 1-Chloor-4-nitrobenzeen
    • CCRIS 142
    • HSDB 1666
    • 1-Chloro-4-nitro-benzene
    • NSC 9792
    • EINECS 202-809-6
    • UNII-CVL66U249D
    • MFCD00007285
    • p-Nitrochloro benzene
    • DTXSID5020281
    • AI3-15387
    • Nitrochlorobenzene, p-
    • Nitrochlorobenzene, para
    • NSC-9792
    • 1 Chloro-4-nitrobenzene
    • UN 1578 (Salt/Mix)
    • DTXCID10281
    • CVL66U249D
    • CHEBI:34399
    • P-CHLORONITROBENZENE [MI]
    • BENZENE,1-CHLORO,4-NITRO
    • EC 202-809-6
    • CHLORO-4-NITROBENZENE, 1-
    • 1-CHLORO-4-NITROBENZENE [HSDB]
    • Nitrobenzene, 4-chloro-
    • p-Nitrochloorbenzeen [Dutch]
    • p-Nitrochlorobenzol [German]
    • CAS-100-00-5
    • p-Nitroclorobenzene [Italian]
    • NITROCHLOROBENZENE (M-OR P-, SOLID)
    • NITROCHLOROBENZENE [M-OR P-, SOLID]
    • 1-Chlor-4-nitrobenzol [German]
    • 1-Chloor-4-nitrobenzeen [Dutch]
    • 1-Cloro-4-nitrobenzene [Italian]
    • pNitrochlorobenzol
    • pNitroclorobenzene
    • pChloronitrobenzene
    • pNitrochloorbenzeen
    • pNitrochlorobenzene
    • 4chloronitrobenzene
    • 1Chlor4nitrobenzol
    • 4Nitrochlorobenzene
    • 1Cloro4nitrobenzene
    • CNB
    • 1Chloor4nitrobenzeen
    • 1Chloro4nitrobenzene
    • 1Nitro4chlorobenzene
    • 4Chloro1nitrobenzene
    • 4Nitro1chlorobenzene
    • parachloronitrobenzene
    • paranitrochlorobenzene
    • pNitrophenyl chloride
    • 4-nitrochlorobenezene
    • p-chloro nitrobenzene
    • p-chloro-nitrobenzene
    • p-nitro-chlorobenzene
    • 4-chloro-nitrobenzene
    • 4-chloronitro benzene
    • 4-nitro chlorobenzene
    • para-chloronitrobenzene
    • para-nitrochlorobenzene
    • 1chloro-4-nitrobenzene
    • Benzene, 1chloro4nitro
    • 1-chloro-4-nitrobenzen
    • CHLORONITROBENZENES
    • WLN: WNR DG
    • 1-Chloro-4-nitro benzene
    • benzene, 1-chloro-4-nitro
    • SCHEMBL29242
    • ghl.PD_Mitscher_leg0.919
    • MLS001055334
    • BIDD:ER0244
    • CHEMBL56970
    • Chloronitrobenzene, para, solid
    • SCHEMBL13815839
    • 1-Chloro-4-nitrobenzene, 99%
    • CHLORONITROBENZENES, SOLID
    • NITROCHLOROBENZENES, SOLID
    • DTXSID40881178
    • NSC9792
    • CHLORONITROBENZENES, LIQUID
    • NITROCHLOROBENZENES, LIQUID
    • HMS3039H08
    • UN 1578 (DOT)
    • p-Nitrochlorobenzene (ACGIH:OSHA)
    • Tox21_202291
    • Tox21_300033
    • BBL013182
    • STL163961
    • AKOS000119953
    • NCGC00090707-01
    • NCGC00090707-02
    • NCGC00090707-03
    • NCGC00090707-04
    • NCGC00253995-01
    • NCGC00259840-01
    • BP-13397
    • FC167947
    • PS-10611
    • SMR000674577
    • DB-038035
    • 1-Chloro-4-nitrobenzene, analytical standard
    • NS00009240
    • EN300-19641
    • NITROCHLOROBENZENE, PARA-, SOLID (DOT)
    • AR-360/40217802
    • 1-Chloro-4-nitrobenzene 100 microg/mL in Methanol
    • Q4637187
    • Chloronitrobenzene, para, solid [UN1578] [Poison]
    • F0001-0006
    • Z104474568

  • Applications

    1-Chloro-4-nitrobenzene (CAS 100-00-5) is primarily used as an intermediate in the synthesis of aryl amines (for example, 4-chloroaniline), enabling production of dye and pigment intermediates; it serves as a building block for pharmaceutical syntheses and other pharmaceutical intermediates; it provides a route to specialty chemicals such as liquid crystal materials and electronic-related intermediates; it is used as a reactive aryl halide in coatings, inks, and polymer formulations; overall it functions as a versatile intermediate across several industrial segments, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 343.39
    methanol 442.37
    isopropanol 188.03
    water 1.08
    ethyl acetate 2926.98
    n-propanol 284.44
    acetone 4245.95
    n-butanol 207.97
    acetonitrile 3722.65
    DMF 4461.11
    toluene 1604.5
    isobutanol 193.91
    1,4-dioxane 2186.75
    methyl acetate 4077.13
    THF 1819.08
    2-butanone 3435.5
    n-pentanol 274.46
    sec-butanol 331.07
    n-hexane 69.65
    ethylene glycol 146.86
    NMP 3421.44
    cyclohexane 146.5
    DMSO 2502.88
    n-butyl acetate 1195.95
    n-octanol 263.79
    chloroform 3873.17
    n-propyl acetate 1796.82
    acetic acid 1149.55
    dichloromethane 5145.66
    cyclohexanone 2624.72
    propylene glycol 112.07
    isopropyl acetate 1155.54
    DMAc 3772.85
    2-ethoxyethanol 902.54
    isopentanol 208.14
    n-heptane 65.45
    ethyl formate 1547.35
    1,2-dichloroethane 3646.68
    n-hexanol 261.1
    2-methoxyethanol 947.67
    isobutyl acetate 620.56
    tetrachloromethane 778.8
    n-pentyl acetate 721.11
    transcutol 4681.45
    n-heptanol 163.38
    ethylbenzene 821.69
    MIBK 773.9
    2-propoxyethanol 672.53
    tert-butanol 304.12
    MTBE 777.53
    2-butoxyethanol 433.23
    propionic acid 868.42
    o-xylene 1033.96
    formic acid 560.86
    diethyl ether 1108.74
    m-xylene 806.67
    p-xylene 1144.7
    chlorobenzene 1833.53
    dimethyl carbonate 1419.53
    n-octane 37.3
    formamide 2136.41
    cyclopentanone 2782.65
    2-pentanone 1913.82
    anisole 2157.88
    cyclopentyl methyl ether 1114.25
    gamma-butyrolactone 3457.21
    1-methoxy-2-propanol 602.75
    pyridine 4133.47
    3-pentanone 2084.38
    furfural 3863.4
    n-dodecane 38.59
    diethylene glycol 570.71
    diisopropyl ether 307.89
    tert-amyl alcohol 448.73
    acetylacetone 3141.3
    n-hexadecane 47.19
    acetophenone 2403.68
    methyl propionate 2270.87
    isopentyl acetate 770.86
    trichloroethylene 9095.45
    n-nonanol 243.5
    cyclohexanol 375.54
    benzyl alcohol 1002.69
    2-ethylhexanol 226.55
    isooctanol 137.35
    dipropyl ether 431.59
    1,2-dichlorobenzene 1673.26
    ethyl lactate 555.0
    propylene carbonate 1610.53
    n-methylformamide 2372.77
    2-pentanol 228.26
    n-pentane 55.5
    1-propoxy-2-propanol 444.06
    1-methoxy-2-propyl acetate 969.03
    2-(2-methoxypropoxy) propanol 791.69
    mesitylene 464.94
    ε-caprolactone 2297.57
    p-cymene 317.53
    epichlorohydrin 4178.26
    1,1,1-trichloroethane 3932.36
    2-aminoethanol 214.58
    morpholine-4-carbaldehyde 3489.46
    sulfolane 3035.6
    2,2,4-trimethylpentane 46.66
    2-methyltetrahydrofuran 1816.66
    n-hexyl acetate 1031.37
    isooctane 31.01
    2-(2-butoxyethoxy)ethanol 1099.23
    sec-butyl acetate 960.74
    tert-butyl acetate 1059.48
    decalin 89.51
    glycerin 188.84
    diglyme 2430.88
    acrylic acid 1080.12
    isopropyl myristate 402.84
    n-butyric acid 705.21
    acetyl acetate 1953.0
    di(2-ethylhexyl) phthalate 287.73
    ethyl propionate 1553.67
    nitromethane 6840.37
    1,2-diethoxyethane 1528.7
    benzonitrile 1986.61
    trioctyl phosphate 206.05
    1-bromopropane 1261.0
    gamma-valerolactone 3283.87
    n-decanol 194.88
    triethyl phosphate 411.35
    4-methyl-2-pentanol 150.27
    propionitrile 1418.11
    vinylene carbonate 1807.43
    1,1,2-trichlorotrifluoroethane 2088.23
    DMS 1657.11
    cumene 391.21
    2-octanol 159.07
    2-hexanone 1610.67
    octyl acetate 515.57
    limonene 408.9
    1,2-dimethoxyethane 2199.44
    ethyl orthosilicate 321.48
    tributyl phosphate 332.8
    diacetone alcohol 890.01
    N,N-dimethylaniline 1074.06
    acrylonitrile 2893.13
    aniline 1056.69
    1,3-propanediol 243.83
    bromobenzene 2099.97
    dibromomethane 2599.93
    1,1,2,2-tetrachloroethane 4521.53
    2-methyl-cyclohexyl acetate 611.49
    tetrabutyl urea 482.07
    diisobutyl methanol 151.98
    2-phenylethanol 678.39
    styrene 1403.2
    dioctyl adipate 674.35
    dimethyl sulfate 2101.36
    ethyl butyrate 946.55
    methyl lactate 667.48
    butyl lactate 424.93
    diethyl carbonate 698.13
    propanediol butyl ether 477.55
    triethyl orthoformate 498.78
    p-tert-butyltoluene 282.91
    methyl 4-tert-butylbenzoate 777.46
    morpholine 1903.18
    tert-butylamine 173.78
    n-dodecanol 156.26
    dimethoxymethane 1802.64
    ethylene carbonate 1229.6
    cyrene 834.46
    2-ethoxyethyl acetate 1411.86
    2-ethylhexyl acetate 696.62
    1,2,4-trichlorobenzene 1957.64
    4-methylpyridine 3755.3
    dibutyl ether 557.42
    2,6-dimethyl-4-heptanol 151.98
    DEF 2697.32
    dimethyl isosorbide 1400.95
    tetrachloroethylene 3294.35
    eugenol 811.64
    triacetin 1452.91
    span 80 497.59
    1,4-butanediol 176.41
    1,1-dichloroethane 3298.11
    2-methyl-1-pentanol 290.5
    methyl formate 2572.19
    2-methyl-1-butanol 231.18
    n-decane 58.98
    butyronitrile 942.83
    3,7-dimethyl-1-octanol 264.53
    1-chlorooctane 283.78
    1-chlorotetradecane 123.5
    n-nonane 55.02
    undecane 47.78
    tert-butylcyclohexane 63.67
    cyclooctane 50.31
    cyclopentanol 411.68
    tetrahydropyran 1522.14
    tert-amyl methyl ether 697.78
    2,5,8-trioxanonane 1722.45
    1-hexene 331.74
    2-isopropoxyethanol 659.57
    2,2,2-trifluoroethanol 794.58
    methyl butyrate 2011.15

    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