Pentachlorobenzene

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  • Identifiers

    CAS number
    608-93-5

    Molecular formula
    C6HCl5

    SMILES
    C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Odorless 38.42%
    Phenolic 31.36%
    Burnt 28.99%
    Animal 22.47%
    Dry 20.95%
    Smoky 20.23%
    Woody 19.09%
    Musk 18.36%
    Spicy 17.19%
    Sweet 16.54%

     

    Flavor
    Bitter 53.92%
    Odorless 32.12%
    Mild 22.92%
    Nitrile 19.98%
    Very strong 19.98%
    Rotten 19.73%
    Sweet-like 19.66%
    Scallion 19.61%
    Indole 19.39%
    Soybean 18.85%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.2

    pKa est.
    6.02 (neutral)

    Molecular weight
    250.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Melting point expt.

    • 187 °F (NTP, 1992)
    • 86 °C

    Boiling point

    • 531 °F at 760 mmHg (NTP, 1992)
    • 277 °C
    • 275-277 °C

    Flash point

    • 131.52 ˚C est.

    Solubility expt.

    • less than 1 mg/mL at 72 °F (NTP, 1992)
    • In water, 0.831 mg/L at 25 °C
    • In water, 0.18 to 1.34 mg/L at 22-25 °C
    • Insoluble in ethanol; slightly soluble in ether, benzene, chloroform and carbon disulfide
    • Solubility in water: none

  • Synonyms

    • PENTACHLOROBENZENE
    • 608-93-5
    • 1,2,3,4,5-Pentachlorobenzene
    • Benzene, pentachloro-
    • RCRA waste number U183
    • CCRIS 5927
    • Pentachlorbenzol
    • HSDB 2863
    • NSC 1857
    • EINECS 210-172-0
    • UNII-D62GWO6832
    • BRN 1911550
    • DTXSID7024247
    • CHEBI:47136
    • 1,2,3,4,5-pentachloro-benzene
    • D62GWO6832
    • NSC-1857
    • Benzene, 1,2,3,4,5-pentachloro-
    • QCB
    • DTXCID804247
    • PENTACHLOROBENZENE [HSDB]
    • 4-05-00-00669 (Beilstein Handbook Reference)
    • 2,3,4,5,6-PENTACHLOROBENZENE
    • RCRA waste no. U183
    • Benzene, pentachloro
    • Maybridge1_002436
    • Pentachlorobenzene, 98%
    • Quintochlorobenzene (QCB)
    • MLS002454433
    • 1,3,4,5-Pentachlorobenzene
    • CHEMBL44628
    • DivK1c_001188
    • SCHEMBL183144
    • WLN: GR BG CG DG EG
    • 1,2,3,4,5Pentachlorobenzene
    • HMS548G16
    • NSC1857
    • HMS3039D10
    • AAA60893
    • Tox21_303179
    • CCG-56043
    • MFCD00000539
    • AKOS009031527
    • Pentachlorobenzene, analytical standard
    • CDS1_000148
    • NCGC00091369-01
    • NCGC00091369-02
    • NCGC00257145-01
    • CAS-608-93-5
    • SMR001372020
    • DB-309157
    • NS00010703
    • P0730
    • EN300-19630
    • Pentachlorobenzene 100 microg/mL in Isooctane
    • C18141
    • Pentachlorobenzene 10 microg/mL in Acetonitrile
    • Pentachlorobenzene 10 microg/mL in Cyclohexane
    • PCB /SRP: This is not polychlorinated biphenyl/
    • Pentachlorobenzene 100 microg/mL in Cyclohexane
    • Q425468
    • SR-01000645029-1
    • Pentachlorobenzene, PESTANAL(R), analytical standard
    • Pentachlorobenzene, certified reference material, TraceCERT(R)
    • Pentachlorobenzene, Standard for quantitative NMR, TraceCERT(R)
    • 210-172-0
    • 5CL

  • Applications

    Pentachlorobenzene (CAS 608-93-5) is primarily used as an intermediate in the synthesis of chlorinated aromatic compounds and other specialty chemicals, including precursors for dyes and pigments and targeted polymer products. Additionally, it can serve as a nonpolar, high-boiling solvent or reaction medium for certain industrial processes. In research and development, it is often used as a reference material or starting point for the synthesis of halogenated aromatics. In some polymer or coating formulations, it may be used as a processing aid or stabilizer component, subject to formulation limits and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 8.82
    methanol 4.83
    isopropanol 7.95
    water 0.04
    ethyl acetate 59.83
    n-propanol 11.77
    acetone 46.99
    n-butanol 13.53
    acetonitrile 21.81
    DMF 54.28
    toluene 105.36
    isobutanol 10.95
    1,4-dioxane 135.69
    methyl acetate 59.44
    THF 228.35
    2-butanone 63.43
    n-pentanol 17.68
    sec-butanol 16.29
    n-hexane 14.83
    ethylene glycol 2.98
    NMP 125.01
    cyclohexane 29.15
    DMSO 39.05
    n-butyl acetate 86.53
    n-octanol 25.08
    chloroform 147.98
    n-propyl acetate 62.16
    acetic acid 13.58
    dichloromethane 125.11
    cyclohexanone 109.97
    propylene glycol 3.5
    isopropyl acetate 56.53
    DMAc 103.09
    2-ethoxyethanol 39.06
    isopentanol 16.86
    n-heptane 29.45
    ethyl formate 27.52
    1,2-dichloroethane 73.05
    n-hexanol 28.36
    2-methoxyethanol 34.06
    isobutyl acetate 45.27
    tetrachloromethane 35.97
    n-pentyl acetate 62.29
    transcutol 164.06
    n-heptanol 20.56
    ethylbenzene 81.34
    MIBK 55.73
    2-propoxyethanol 56.89
    tert-butanol 16.25
    MTBE 60.14
    2-butoxyethanol 39.05
    propionic acid 12.61
    o-xylene 90.18
    formic acid 3.84
    diethyl ether 63.97
    m-xylene 83.46
    p-xylene 89.5
    chlorobenzene 66.97
    dimethyl carbonate 34.91
    n-octane 14.74
    formamide 11.84
    cyclopentanone 126.11
    2-pentanone 60.04
    anisole 140.82
    cyclopentyl methyl ether 142.77
    gamma-butyrolactone 116.29
    1-methoxy-2-propanol 31.76
    pyridine 112.97
    3-pentanone 66.12
    furfural 118.02
    n-dodecane 11.09
    diethylene glycol 30.02
    diisopropyl ether 46.19
    tert-amyl alcohol 27.38
    acetylacetone 99.6
    n-hexadecane 13.18
    acetophenone 116.03
    methyl propionate 52.43
    isopentyl acetate 85.16
    trichloroethylene 190.67
    n-nonanol 26.96
    cyclohexanol 34.07
    benzyl alcohol 51.72
    2-ethylhexanol 41.68
    isooctanol 21.88
    dipropyl ether 81.75
    1,2-dichlorobenzene 75.34
    ethyl lactate 23.32
    propylene carbonate 68.31
    n-methylformamide 18.38
    2-pentanol 17.14
    n-pentane 12.17
    1-propoxy-2-propanol 54.65
    1-methoxy-2-propyl acetate 106.21
    2-(2-methoxypropoxy) propanol 74.44
    mesitylene 65.05
    ε-caprolactone 109.17
    p-cymene 72.46
    epichlorohydrin 157.58
    1,1,1-trichloroethane 105.67
    2-aminoethanol 5.73
    morpholine-4-carbaldehyde 143.77
    sulfolane 119.32
    2,2,4-trimethylpentane 14.23
    2-methyltetrahydrofuran 177.77
    n-hexyl acetate 69.0
    isooctane 11.26
    2-(2-butoxyethoxy)ethanol 72.65
    sec-butyl acetate 59.5
    tert-butyl acetate 92.84
    decalin 29.22
    glycerin 6.85
    diglyme 160.14
    acrylic acid 14.4
    isopropyl myristate 51.0
    n-butyric acid 19.17
    acetyl acetate 61.66
    di(2-ethylhexyl) phthalate 39.01
    ethyl propionate 61.18
    nitromethane 44.68
    1,2-diethoxyethane 133.22
    benzonitrile 67.62
    trioctyl phosphate 26.07
    1-bromopropane 55.78
    gamma-valerolactone 153.25
    n-decanol 22.92
    triethyl phosphate 54.71
    4-methyl-2-pentanol 16.97
    propionitrile 22.12
    vinylene carbonate 58.99
    1,1,2-trichlorotrifluoroethane 87.77
    DMS 76.02
    cumene 54.56
    2-octanol 21.15
    2-hexanone 68.87
    octyl acetate 50.01
    limonene 94.54
    1,2-dimethoxyethane 123.56
    ethyl orthosilicate 58.93
    tributyl phosphate 35.18
    diacetone alcohol 60.8
    N,N-dimethylaniline 108.22
    acrylonitrile 28.47
    aniline 51.52
    1,3-propanediol 9.72
    bromobenzene 91.97
    dibromomethane 90.62
    1,1,2,2-tetrachloroethane 131.11
    2-methyl-cyclohexyl acetate 91.12
    tetrabutyl urea 55.71
    diisobutyl methanol 36.53
    2-phenylethanol 70.07
    styrene 82.21
    dioctyl adipate 64.3
    dimethyl sulfate 54.24
    ethyl butyrate 85.48
    methyl lactate 22.47
    butyl lactate 35.86
    diethyl carbonate 58.15
    propanediol butyl ether 27.97
    triethyl orthoformate 74.84
    p-tert-butyltoluene 73.27
    methyl 4-tert-butylbenzoate 86.01
    morpholine 112.93
    tert-butylamine 14.39
    n-dodecanol 20.33
    dimethoxymethane 73.55
    ethylene carbonate 44.46
    cyrene 85.25
    2-ethoxyethyl acetate 92.63
    2-ethylhexyl acetate 91.64
    1,2,4-trichlorobenzene 105.59
    4-methylpyridine 111.89
    dibutyl ether 70.3
    2,6-dimethyl-4-heptanol 36.53
    DEF 88.76
    dimethyl isosorbide 197.62
    tetrachloroethylene 96.58
    eugenol 76.84
    triacetin 84.23
    span 80 53.5
    1,4-butanediol 6.63
    1,1-dichloroethane 61.93
    2-methyl-1-pentanol 24.85
    methyl formate 21.04
    2-methyl-1-butanol 18.25
    n-decane 17.72
    butyronitrile 24.07
    3,7-dimethyl-1-octanol 36.2
    1-chlorooctane 40.3
    1-chlorotetradecane 23.01
    n-nonane 17.26
    undecane 13.73
    tert-butylcyclohexane 23.97
    cyclooctane 24.62
    cyclopentanol 35.52
    tetrahydropyran 120.97
    tert-amyl methyl ether 80.98
    2,5,8-trioxanonane 129.92
    1-hexene 31.39
    2-isopropoxyethanol 39.31
    2,2,2-trifluoroethanol 11.6
    methyl butyrate 65.0

    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