1,2,3-Trichlorobenzene

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  • Identifiers

    CAS number
    87-61-6

    Molecular formula
    C6H3Cl3

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

    Safety labels

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Phenolic 38.81%
    Animal 30.28%
    Burnt 29.25%
    Sweet 27.4%
    Odorless 26.64%
    Smoky 25.72%
    Woody 23.62%
    Floral 22.81%
    Spicy 22.43%
    Dry 22.42%

     

    Flavor
    Bitter 36.78%
    Mild 24.78%
    Odorless 24.17%
    Meaty 22.03%
    Very strong 21.03%
    Indole 20.55%
    Nitrile 20.54%
    Scallion 20.24%
    Rotten 19.76%
    Penetrating 19.44%

     

    Odor impact est.
    Low

    Odor threshold

    • 3 ppm

  • Properties

    XLogP3-AA
    4.1

    pKa est.
    5.87 (weak acid)

    Molecular weight
    181.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Melting point expt.

    • 126.7 °F (NTP, 1992)
    • 51.3 °C
    • 53.5 °C

    Boiling point

    • 424 to 426 °F at 760 mmHg (NTP, 1992)
    • 218.5 °C

    Flash point

    • 89.45 ˚C est.
    • 234.9 °F (NTP, 1992)
    • 113 °C
    • 112.7 °C (closed cup)
    • 112.7 °C c.c.

    Solubility expt.

    • Insoluble (NTP, 1992)
    • Slightly soluble in ethanol; very soluble in ether and benzene
    • Sparingly sol in alcohol; freely sol in carbon disulfide
    • In water, 18 mg/L at 25 °C.
    • Solubility in water: very poor

  • Synonyms

    • 1,2,3-TRICHLOROBENZENE
    • 87-61-6
    • TRICHLOROBENZENE
    • vic-Trichlorobenzene
    • 1,2,6-Trichlorobenzene
    • Benzene, 1,2,3-trichloro-
    • 12002-48-1
    • 1,2,3-TRICHLOROBENZENE (D3)
    • NUR9777IK4
    • DTXSID8026193
    • CHEBI:35289
    • NSC-43432
    • 51703-47-0
    • DTXCID706193
    • CAS-87-61-6
    • CCRIS 5944
    • HSDB 1502
    • EINECS 201-757-1
    • NSC 43432
    • BRN 0956882
    • Trichlorobenzene, 1,2,3-
    • UNII-NUR9777IK4
    • AI3-15516
    • Benzene, 1,2,3-trichloro-; 1,2,3-Trichlorobenzene; 1,2,6-Trichlorobenzene; NSC 43432; vic-Trichlorobenzene
    • 1,2,3-TCB
    • 10-Oxapalitic acid
    • MFCD00000537
    • 1,3-Trichlorobenzene
    • 1,6-Trichlorobenzene
    • 1,2,3-Trichlorbenzol
    • Benzene,2,3-trichloro-
    • 1,2-dichlorochlorobenzene
    • 1,2,3-Trichloro-Benzene
    • Benzene, 1,2,3-trichloro-, radical ion(1-)
    • EC 201-757-1
    • benzene, 1,2,3-trichloro
    • SCHEMBL23239
    • MLS002415671
    • BIDD:ER0649
    • CHEMBL46557
    • 1,2,3-Trichlorobenzene, 99%
    • HMS3039D12
    • NSC43432
    • Tox21_202113
    • Tox21_300501
    • CK1107
    • MSK000673
    • AKOS007930300
    • 1,2,3-TRICHLOROBENZENE [MI]
    • 1,2,3-TRICHLOROBENZENE [HSDB]
    • NCGC00091850-01
    • NCGC00091850-02
    • NCGC00091850-03
    • NCGC00091850-04
    • NCGC00254273-01
    • NCGC00259662-01
    • 1 pound not2 pound not3-Trichlorobenzene
    • AS-88379
    • SMR001370869
    • DB-057010
    • NS00004401
    • T0377
    • EN300-83456
    • 1,2,3-Trichlorobenzene 100 microg/mL in Isooctane
    • Q1917053
    • 1,2,3-Trichlorobenzene 10 microg/mL in Acetonitrile
    • 1,2,3-Trichlorobenzene 10 microg/mL in Cyclohexane
    • 1,2,3-Trichlorobenzene 1000 microg/mL in Methanol
    • 1,2,3-Trichlorobenzene 5000 microg/mL in Methanol
    • 1,2,3-Trichlorobenzene, PESTANAL(R), analytical standard
    • InChI=1/C6H3Cl3/c7-4-2-1-3-5(8)6(4)9/h1-3
    • 109 - EQSD Directive - Low Level Organophosphorus & Chlorinated Solvents
    • 56 - EQSD Directive - Low Level Organophosphorus & Chlorinated Solvents

  • Applications

    1,2,3-Trichlorobenzene is used primarily as a high-boiling solvent and processing medium in coatings, inks, and adhesives; it serves as a solvent and reaction medium in polymer and resin formulations during manufacturing; it is an important chemical intermediate in the synthesis of dyes, pigments, and certain agrochemicals; it also functions as a building block for other chlorinated aromatics and for various specialty chemicals in chemical production.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 258.88
    methanol 167.98
    isopropanol 229.34
    water 0.2
    ethyl acetate 1279.16
    n-propanol 259.38
    acetone 1413.81
    n-butanol 318.59
    acetonitrile 583.08
    DMF 1312.78
    toluene 1063.61
    isobutanol 241.84
    1,4-dioxane 1886.04
    methyl acetate 1198.14
    THF 2136.62
    2-butanone 1199.36
    n-pentanol 321.34
    sec-butanol 308.3
    n-hexane 205.79
    ethylene glycol 53.98
    NMP 1448.04
    cyclohexane 491.77
    DMSO 927.94
    n-butyl acetate 1321.2
    n-octanol 285.99
    chloroform 2267.14
    n-propyl acetate 930.83
    acetic acid 429.94
    dichloromethane 1965.74
    cyclohexanone 1858.5
    propylene glycol 71.77
    isopropyl acetate 826.4
    DMAc 1110.21
    2-ethoxyethanol 578.41
    isopentanol 327.37
    n-heptane 264.57
    ethyl formate 727.49
    1,2-dichloroethane 1474.4
    n-hexanol 445.65
    2-methoxyethanol 648.15
    isobutyl acetate 531.09
    tetrachloromethane 641.59
    n-pentyl acetate 728.18
    transcutol 2423.94
    n-heptanol 243.3
    ethylbenzene 567.06
    MIBK 670.45
    2-propoxyethanol 738.6
    tert-butanol 373.51
    MTBE 721.26
    2-butoxyethanol 457.32
    propionic acid 323.64
    o-xylene 575.64
    formic acid 96.92
    diethyl ether 1027.63
    m-xylene 621.77
    p-xylene 653.52
    chlorobenzene 1037.37
    dimethyl carbonate 559.09
    n-octane 112.84
    formamide 260.55
    cyclopentanone 1764.05
    2-pentanone 1126.22
    anisole 1102.15
    cyclopentyl methyl ether 1308.75
    gamma-butyrolactone 1739.77
    1-methoxy-2-propanol 519.0
    pyridine 1572.72
    3-pentanone 962.42
    furfural 1802.82
    n-dodecane 76.76
    diethylene glycol 441.1
    diisopropyl ether 431.58
    tert-amyl alcohol 401.48
    acetylacetone 1575.24
    n-hexadecane 89.71
    acetophenone 990.71
    methyl propionate 882.92
    isopentyl acetate 937.99
    trichloroethylene 3131.21
    n-nonanol 271.72
    cyclohexanol 581.05
    benzyl alcohol 596.9
    2-ethylhexanol 420.08
    isooctanol 227.66
    dipropyl ether 762.0
    1,2-dichlorobenzene 968.67
    ethyl lactate 315.35
    propylene carbonate 1079.82
    n-methylformamide 528.05
    2-pentanol 320.23
    n-pentane 199.14
    1-propoxy-2-propanol 675.19
    1-methoxy-2-propyl acetate 1084.49
    2-(2-methoxypropoxy) propanol 534.93
    mesitylene 440.81
    ε-caprolactone 1521.96
    p-cymene 404.74
    epichlorohydrin 2040.28
    1,1,1-trichloroethane 1784.62
    2-aminoethanol 107.6
    morpholine-4-carbaldehyde 1673.04
    sulfolane 1655.85
    2,2,4-trimethylpentane 114.59
    2-methyltetrahydrofuran 1692.48
    n-hexyl acetate 847.35
    isooctane 99.99
    2-(2-butoxyethoxy)ethanol 774.28
    sec-butyl acetate 674.35
    tert-butyl acetate 913.24
    decalin 204.72
    glycerin 115.72
    diglyme 1582.89
    acrylic acid 328.6
    isopropyl myristate 383.74
    n-butyric acid 568.82
    acetyl acetate 931.42
    di(2-ethylhexyl) phthalate 268.57
    ethyl propionate 783.79
    nitromethane 1329.21
    1,2-diethoxyethane 1493.61
    benzonitrile 905.57
    trioctyl phosphate 216.43
    1-bromopropane 867.36
    gamma-valerolactone 2166.59
    n-decanol 222.18
    triethyl phosphate 430.18
    4-methyl-2-pentanol 234.61
    propionitrile 458.49
    vinylene carbonate 1061.9
    1,1,2-trichlorotrifluoroethane 1105.36
    DMS 858.83
    cumene 330.55
    2-octanol 234.59
    2-hexanone 901.94
    octyl acetate 438.12
    limonene 609.4
    1,2-dimethoxyethane 1529.07
    ethyl orthosilicate 403.11
    tributyl phosphate 311.83
    diacetone alcohol 739.92
    N,N-dimethylaniline 636.13
    acrylonitrile 634.43
    aniline 654.23
    1,3-propanediol 220.73
    bromobenzene 1291.03
    dibromomethane 1438.98
    1,1,2,2-tetrachloroethane 1984.57
    2-methyl-cyclohexyl acetate 645.71
    tetrabutyl urea 425.15
    diisobutyl methanol 303.99
    2-phenylethanol 634.31
    styrene 743.15
    dioctyl adipate 491.74
    dimethyl sulfate 781.26
    ethyl butyrate 980.01
    methyl lactate 340.07
    butyl lactate 418.7
    diethyl carbonate 664.36
    propanediol butyl ether 387.24
    triethyl orthoformate 638.25
    p-tert-butyltoluene 393.73
    methyl 4-tert-butylbenzoate 609.48
    morpholine 1567.81
    tert-butylamine 270.43
    n-dodecanol 187.55
    dimethoxymethane 1047.57
    ethylene carbonate 869.73
    cyrene 594.8
    2-ethoxyethyl acetate 1017.66
    2-ethylhexyl acetate 864.31
    1,2,4-trichlorobenzene 1078.27
    4-methylpyridine 1590.17
    dibutyl ether 688.12
    2,6-dimethyl-4-heptanol 303.99
    DEF 1273.94
    dimethyl isosorbide 1218.95
    tetrachloroethylene 1581.47
    eugenol 590.31
    triacetin 767.17
    span 80 492.14
    1,4-butanediol 134.41
    1,1-dichloroethane 1315.08
    2-methyl-1-pentanol 335.51
    methyl formate 618.73
    2-methyl-1-butanol 313.92
    n-decane 122.19
    butyronitrile 571.29
    3,7-dimethyl-1-octanol 337.67
    1-chlorooctane 355.59
    1-chlorotetradecane 162.06
    n-nonane 125.47
    undecane 94.01
    tert-butylcyclohexane 162.74
    cyclooctane 244.35
    cyclopentanol 487.22
    tetrahydropyran 1715.94
    tert-amyl methyl ether 684.15
    2,5,8-trioxanonane 1032.35
    1-hexene 455.2
    2-isopropoxyethanol 486.54
    2,2,2-trifluoroethanol 223.88
    methyl butyrate 996.72

    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