2,3,6-Trichlorophenol

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  • Identifiers

    CAS number
    933-75-5

    Molecular formula
    C6H3Cl3O

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Phenolic 53.28%
    Odorless 41.3%
    Burnt 39.54%
    Smoky 34.87%
    Medicinal 26.98%
    Spicy 26.47%
    Animal 20.07%
    Meaty 19.26%
    Dry 19.15%
    Woody 18.82%

     

    Flavor
    Bitter 56.9%
    Odorless 31.23%
    Mild 28.71%
    Very strong 20.45%
    Sweet-like 20.44%
    Scallion 20.24%
    Meaty 20.16%
    Nitrile 19.95%
    Rotten 19.9%
    Indole 19.86%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.8

    pKa est.
    7.93 (neutral)

    Molecular weight
    197.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Melting point expt.

    • 131 to 135 °F (NTP, 1992)
    • 58 °C
    • 101 °C

    Boiling point

    • 487 °F at 760 mmHg (NTP, 1992)
    • 272 °C

    Flash point

    • 101.13 ˚C est.
    • 174 °F (NTP, 1992)
    • 78 °C
    • 79 °C c.c.

    Solubility expt.

    • less than 1 mg/mL at 70 °F (NTP, 1992)
    • SOLUBLE IN ETHANOL, ETHER, BENZENE, ACETIC ACID, PETROLEUM ETHER; SLIGHTLY SOLUBLE IN WATER
    • Solubility in water: none

  • Synonyms

    • 2,3,6-TRICHLOROPHENOL
    • 933-75-5
    • Phenol, 2,3,6-trichloro-
    • HSDB 5773
    • CCRIS 1937
    • EINECS 213-271-7
    • AE2CMR564U
    • BRN 1867596
    • DTXSID5026209
    • DTXCID606209
    • CAS-933-75-5
    • Phenol, 2,3,6-trichloro-; 2,3,6-Trichlorophenol
    • UNII-AE2CMR564U
    • Phenol,2,3,6-trichloro-
    • MFCD00002165
    • Phenol, 2,3,6trichloro
    • SCHEMBL581831
    • 1Hydroxy2,3,6trichlorobenzene
    • CHEMBL1458681
    • 1-Hydroxy-2,3,6-trichlorobenzene
    • Tox21_201763
    • Tox21_303116
    • AKOS015849950
    • CS-W021013
    • NCGC00090811-01
    • NCGC00090811-02
    • NCGC00256933-01
    • NCGC00259312-01
    • BS-43775
    • NS00003756
    • T1114
    • F16697
    • 2,3,6-Trichlorophenol 10 microg/mL in Methanol
    • Q4537756
    • 2,3,6-Trichlorophenol, PESTANAL(R), analytical standard
    • InChI=1/C6H3Cl3O/c7-3-1-2-4(8)6(10)5(3)9/h1-2,10
    • 213-271-7

  • Applications

    2,3,6-Trichlorophenol (CAS 933-75-5) is primarily used as an intermediate in the synthesis of agrochemicals and other chlorinated phenolic derivatives, and as a building block for specialty chemicals such as dyes and pigments, and for chlorinated phenolic resins used in coatings and inks. In addition, it is used in research and development as a reagent in organic synthesis to explore reaction pathways. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 46.44
    methanol 37.88
    isopropanol 38.61
    water 0.26
    ethyl acetate 67.88
    n-propanol 47.23
    acetone 78.69
    n-butanol 44.91
    acetonitrile 15.99
    DMF 133.08
    toluene 15.01
    isobutanol 33.14
    1,4-dioxane 116.79
    methyl acetate 62.37
    THF 268.75
    2-butanone 80.08
    n-pentanol 54.41
    sec-butanol 47.99
    n-hexane 5.46
    ethylene glycol 15.6
    NMP 132.8
    cyclohexane 4.0
    DMSO 95.61
    n-butyl acetate 96.78
    n-octanol 33.16
    chloroform 39.56
    n-propyl acetate 75.18
    acetic acid 34.43
    dichloromethane 34.06
    cyclohexanone 83.61
    propylene glycol 16.42
    isopropyl acetate 67.32
    DMAc 134.4
    2-ethoxyethanol 129.37
    isopentanol 45.92
    n-heptane 13.9
    ethyl formate 42.35
    1,2-dichloroethane 31.88
    n-hexanol 56.24
    2-methoxyethanol 119.55
    isobutyl acetate 45.53
    tetrachloromethane 9.43
    n-pentyl acetate 68.24
    transcutol 314.72
    n-heptanol 37.63
    ethylbenzene 16.48
    MIBK 68.98
    2-propoxyethanol 135.73
    tert-butanol 60.14
    MTBE 78.7
    2-butoxyethanol 87.87
    propionic acid 28.89
    o-xylene 18.63
    formic acid 23.14
    diethyl ether 73.1
    m-xylene 20.13
    p-xylene 19.65
    chlorobenzene 16.14
    dimethyl carbonate 37.89
    n-octane 6.05
    formamide 54.38
    cyclopentanone 119.34
    2-pentanone 82.47
    anisole 63.19
    cyclopentyl methyl ether 103.67
    gamma-butyrolactone 120.65
    1-methoxy-2-propanol 107.99
    pyridine 50.32
    3-pentanone 58.82
    furfural 106.73
    n-dodecane 4.31
    diethylene glycol 97.57
    diisopropyl ether 42.06
    tert-amyl alcohol 68.28
    acetylacetone 105.74
    n-hexadecane 4.89
    acetophenone 61.35
    methyl propionate 58.8
    isopentyl acetate 79.42
    trichloroethylene 66.43
    n-nonanol 34.58
    cyclohexanol 40.92
    benzyl alcohol 45.68
    2-ethylhexanol 49.2
    isooctanol 35.22
    dipropyl ether 79.23
    1,2-dichlorobenzene 19.85
    ethyl lactate 44.11
    propylene carbonate 64.58
    n-methylformamide 58.93
    2-pentanol 48.09
    n-pentane 6.42
    1-propoxy-2-propanol 119.12
    1-methoxy-2-propyl acetate 122.7
    2-(2-methoxypropoxy) propanol 114.82
    mesitylene 18.19
    ε-caprolactone 95.36
    p-cymene 29.27
    epichlorohydrin 134.5
    1,1,1-trichloroethane 27.41
    2-aminoethanol 30.33
    morpholine-4-carbaldehyde 160.61
    sulfolane 133.25
    2,2,4-trimethylpentane 7.08
    2-methyltetrahydrofuran 145.92
    n-hexyl acetate 70.88
    isooctane 7.02
    2-(2-butoxyethoxy)ethanol 140.64
    sec-butyl acetate 62.08
    tert-butyl acetate 102.2
    decalin 5.46
    glycerin 31.87
    diglyme 233.66
    acrylic acid 26.77
    isopropyl myristate 44.69
    n-butyric acid 44.39
    acetyl acetate 45.65
    di(2-ethylhexyl) phthalate 35.86
    ethyl propionate 62.88
    nitromethane 80.88
    1,2-diethoxyethane 148.92
    benzonitrile 32.31
    trioctyl phosphate 28.7
    1-bromopropane 24.51
    gamma-valerolactone 165.81
    n-decanol 28.29
    triethyl phosphate 46.61
    4-methyl-2-pentanol 40.5
    propionitrile 22.62
    vinylene carbonate 52.52
    1,1,2-trichlorotrifluoroethane 96.35
    DMS 62.42
    cumene 16.54
    2-octanol 32.88
    2-hexanone 80.52
    octyl acetate 47.4
    limonene 42.23
    1,2-dimethoxyethane 205.02
    ethyl orthosilicate 48.74
    tributyl phosphate 35.67
    diacetone alcohol 113.96
    N,N-dimethylaniline 51.7
    acrylonitrile 27.07
    aniline 30.37
    1,3-propanediol 50.3
    bromobenzene 13.26
    dibromomethane 23.33
    1,1,2,2-tetrachloroethane 53.26
    2-methyl-cyclohexyl acetate 69.43
    tetrabutyl urea 50.93
    diisobutyl methanol 45.51
    2-phenylethanol 59.24
    styrene 17.03
    dioctyl adipate 59.09
    dimethyl sulfate 61.4
    ethyl butyrate 83.88
    methyl lactate 44.18
    butyl lactate 57.2
    diethyl carbonate 51.56
    propanediol butyl ether 68.1
    triethyl orthoformate 73.38
    p-tert-butyltoluene 31.58
    methyl 4-tert-butylbenzoate 79.19
    morpholine 131.05
    tert-butylamine 37.47
    n-dodecanol 23.41
    dimethoxymethane 137.91
    ethylene carbonate 43.15
    cyrene 107.54
    2-ethoxyethyl acetate 107.51
    2-ethylhexyl acetate 68.93
    1,2,4-trichlorobenzene 28.93
    4-methylpyridine 49.18
    dibutyl ether 58.63
    2,6-dimethyl-4-heptanol 45.51
    DEF 99.36
    dimethyl isosorbide 210.67
    tetrachloroethylene 40.63
    eugenol 87.39
    triacetin 86.62
    span 80 85.06
    1,4-butanediol 31.06
    1,1-dichloroethane 25.37
    2-methyl-1-pentanol 52.97
    methyl formate 47.76
    2-methyl-1-butanol 42.46
    n-decane 6.98
    butyronitrile 27.74
    3,7-dimethyl-1-octanol 42.62
    1-chlorooctane 22.55
    1-chlorotetradecane 11.47
    n-nonane 6.39
    undecane 5.33
    tert-butylcyclohexane 7.59
    cyclooctane 3.31
    cyclopentanol 53.04
    tetrahydropyran 91.53
    tert-amyl methyl ether 82.37
    2,5,8-trioxanonane 188.24
    1-hexene 18.89
    2-isopropoxyethanol 103.2
    2,2,2-trifluoroethanol 26.18
    methyl butyrate 74.13

    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