Dichloroacetyl chloride

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  • Identifiers

    CAS number
    79-36-7

    Molecular formula
    C2HCl3O

    SMILES
    C(C(=O)Cl)(Cl)Cl

    Safety labels

    Corrosive
    Corrosive

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Odorless 57.72%
    Sweet 35.21%
    Savory 22.04%
    Buttery 20.96%
    Milky 19.84%
    Creamy 17.87%
    Caramellic 17.37%
    Burnt 16.81%
    Bitter 15.71%
    Fishy 15.47%

     

    Flavor
    Odorless 52.19%
    Mild 24.17%
    Bland 22.61%
    Cooked 20.92%
    Roasted 20.56%
    Bitter 19.95%
    Nitrile 19.5%
    Sweet-like 19.49%
    Yeast 19.43%
    Sulfury 19.13%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    3.85 (weak acid)

    Molecular weight
    147.38 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point

    • 225 to 226 °F at 760 mmHg (NTP, 1992)
    • 107-108 °C @ 760 MM HG
    • 107-108 °C

    Flash point

    • 50.84 ˚C est.
    • 151 °F (NTP, 1992)
    • 66 °C, 151 °F
    • 66 °C

    Solubility expt.

    • Decomposes (NTP, 1992)
    • SOL IN ETHER
    • Solubility in water: decomposes

  • Synonyms

    • DICHLOROACETYL CHLORIDE
    • 79-36-7
    • 2,2-Dichloroacetyl chloride
    • Dichloracetyl chloride
    • Acetyl chloride, dichloro-
    • Dichloroethanoyl chloride
    • Chlorure de dichloracetyle
    • Dichloroacetic acid chloride
    • CHCl2COCl
    • alpha,alpha-Dichloroacetyl chloride
    • Chlorid kyseliny dichloroctove
    • UN1765
    • CCRIS 6011
    • CHEBI:34688
    • HSDB 5229
    • Chlorure de dichloracetyle [French]
    • EINECS 201-199-9
    • Chlorid kyseliny dichloroctove [Czech]
    • .alpha.,.alpha.-Dichloroacetyl chloride
    • BRN 1209426
    • DTXSID6024965
    • Acetyl chloride, 2,2-dichloro-
    • 52O60099FY
    • DTXCID004965
    • EC 201-199-9
    • 4-02-00-00504 (Beilstein Handbook Reference)
    • UN-1765
    • 2,2-DICHLOROACETYL CHLORIDE [MI]
    • Dichloroacetylchloride
    • MFCD00000840
    • UNII-52O60099FY
    • dichloro-acetylchloride
    • dichloro acetyl chloride
    • Dichloro-acetyl chloride
    • 2,2Dichloroacetyl chloride
    • Epitope ID:137344
    • 2,2-dichloro acetyl chloride
    • Dichloroacetyl chloride, 98%
    • SCHEMBL186056
    • CHEMBL449486
    • FBCCMZVIWNDFMO-UHFFFAOYSA-
    • 2,2-dichloroacetic acid chloride
    • alpha,alphaDichloroacetyl chloride
    • Tox21_200778
    • BBL011412
    • STL146518
    • AKOS000121311
    • FD28952
    • UN 1765
    • CAS-79-36-7
    • NCGC00248829-01
    • NCGC00258332-01
    • VS-02942
    • DB-056361
    • D0313
    • NS00007072
    • EN300-20015
    • InChI=1/C2HCl3O/c3-1(4)2(5)6/h1H
    • Dichloroacetyl chloride [UN1765] [Corrosive]
    • Q1209387
    • F0001-2075
    • 201-199-9
    • Dichloracetyl Chloride; Dichloroacetic Acid Chloride; Dichloroacetyl Chloride; Dichloroethanoyl Chloride; a,a-Dichloroacetyl Chloride

  • Applications

    Primarily, dichloroacetyl chloride is used as a reactive acylating agent and synthetic building block to introduce the dichloroacetyl group into amides and esters, enabling access to a range of dichloroacetyl-containing intermediates. In industry, it serves as a precursor for pharmaceutical and agrochemical intermediates, supporting routes to active drug candidates and pest-management chemistries. It is also employed in polymer and coating chemistries to modify resins and obtain specialty materials, and can participate in the synthesis of electronics-related and other specialty chemicals through acylation-based transformations. Subject to local regulations and formulation limits, its use is typically restricted to controlled manufacturing environments.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 107.51
    methanol 156.24
    isopropanol 80.81
    water 27.93
    ethyl acetate 101.68
    n-propanol 88.29
    acetone 333.13
    n-butanol 75.46
    acetonitrile 206.44
    DMF 698.72
    toluene 51.67
    isobutanol 64.45
    1,4-dioxane 225.64
    methyl acetate 149.09
    THF 285.75
    2-butanone 181.44
    n-pentanol 77.17
    sec-butanol 79.91
    n-hexane 27.12
    ethylene glycol 74.43
    NMP 579.19
    cyclohexane 46.16
    DMSO 746.15
    n-butyl acetate 91.56
    n-octanol 60.52
    chloroform 105.71
    n-propyl acetate 107.67
    acetic acid 137.02
    dichloromethane 156.74
    cyclohexanone 205.04
    propylene glycol 39.36
    isopropyl acetate 71.53
    DMAc 611.93
    2-ethoxyethanol 181.95
    isopentanol 66.5
    n-heptane 39.46
    ethyl formate 102.69
    1,2-dichloroethane 148.59
    n-hexanol 61.26
    2-methoxyethanol 229.94
    isobutyl acetate 60.18
    tetrachloromethane 28.09
    n-pentyl acetate 67.89
    transcutol 380.61
    n-heptanol 43.24
    ethylbenzene 45.74
    MIBK 88.04
    2-propoxyethanol 131.85
    tert-butanol 98.08
    MTBE 104.1
    2-butoxyethanol 85.73
    propionic acid 72.66
    o-xylene 69.36
    formic acid 109.35
    diethyl ether 137.66
    m-xylene 48.46
    p-xylene 63.53
    chlorobenzene 53.23
    dimethyl carbonate 85.31
    n-octane 17.33
    formamide 226.88
    cyclopentanone 239.06
    2-pentanone 139.83
    anisole 115.95
    cyclopentyl methyl ether 155.27
    gamma-butyrolactone 210.39
    1-methoxy-2-propanol 149.37
    pyridine 175.56
    3-pentanone 139.49
    furfural 255.19
    n-dodecane 13.73
    diethylene glycol 148.24
    diisopropyl ether 50.77
    tert-amyl alcohol 89.59
    acetylacetone 180.31
    n-hexadecane 14.8
    acetophenone 143.05
    methyl propionate 113.88
    isopentyl acetate 71.39
    trichloroethylene 182.14
    n-nonanol 56.98
    cyclohexanol 97.34
    benzyl alcohol 90.92
    2-ethylhexanol 56.29
    isooctanol 38.43
    dipropyl ether 113.64
    1,2-dichlorobenzene 56.93
    ethyl lactate 61.85
    propylene carbonate 94.34
    n-methylformamide 238.79
    2-pentanol 63.05
    n-pentane 32.71
    1-propoxy-2-propanol 106.91
    1-methoxy-2-propyl acetate 98.34
    2-(2-methoxypropoxy) propanol 127.41
    mesitylene 42.28
    ε-caprolactone 144.22
    p-cymene 47.31
    epichlorohydrin 205.83
    1,1,1-trichloroethane 77.51
    2-aminoethanol 81.93
    morpholine-4-carbaldehyde 460.86
    sulfolane 309.82
    2,2,4-trimethylpentane 16.15
    2-methyltetrahydrofuran 185.87
    n-hexyl acetate 80.56
    isooctane 10.42
    2-(2-butoxyethoxy)ethanol 146.91
    sec-butyl acetate 66.91
    tert-butyl acetate 78.85
    decalin 20.29
    glycerin 72.04
    diglyme 299.64
    acrylic acid 86.0
    isopropyl myristate 49.44
    n-butyric acid 65.52
    acetyl acetate 71.18
    di(2-ethylhexyl) phthalate 46.29
    ethyl propionate 96.14
    nitromethane 333.21
    1,2-diethoxyethane 163.68
    benzonitrile 99.9
    trioctyl phosphate 36.72
    1-bromopropane 87.25
    gamma-valerolactone 283.93
    n-decanol 48.08
    triethyl phosphate 60.08
    4-methyl-2-pentanol 41.51
    propionitrile 112.9
    vinylene carbonate 93.21
    1,1,2-trichlorotrifluoroethane 174.8
    DMS 82.06
    cumene 41.41
    2-octanol 38.04
    2-hexanone 134.21
    octyl acetate 58.97
    limonene 72.71
    1,2-dimethoxyethane 383.09
    ethyl orthosilicate 59.71
    tributyl phosphate 44.92
    diacetone alcohol 104.99
    N,N-dimethylaniline 139.41
    acrylonitrile 138.84
    aniline 73.43
    1,3-propanediol 86.18
    bromobenzene 45.08
    dibromomethane 107.56
    1,1,2,2-tetrachloroethane 146.22
    2-methyl-cyclohexyl acetate 73.06
    tetrabutyl urea 91.31
    diisobutyl methanol 46.07
    2-phenylethanol 71.57
    styrene 56.53
    dioctyl adipate 77.02
    dimethyl sulfate 166.78
    ethyl butyrate 98.5
    methyl lactate 76.85
    butyl lactate 59.67
    diethyl carbonate 66.61
    propanediol butyl ether 85.37
    triethyl orthoformate 82.36
    p-tert-butyltoluene 44.09
    methyl 4-tert-butylbenzoate 101.06
    morpholine 250.49
    tert-butylamine 71.45
    n-dodecanol 42.21
    dimethoxymethane 277.55
    ethylene carbonate 77.25
    cyrene 144.17
    2-ethoxyethyl acetate 93.55
    2-ethylhexyl acetate 65.53
    1,2,4-trichlorobenzene 76.27
    4-methylpyridine 159.59
    dibutyl ether 91.09
    2,6-dimethyl-4-heptanol 46.07
    DEF 252.77
    dimethyl isosorbide 186.89
    tetrachloroethylene 114.59
    eugenol 107.19
    triacetin 103.34
    span 80 91.53
    1,4-butanediol 60.87
    1,1-dichloroethane 88.32
    2-methyl-1-pentanol 67.11
    methyl formate 205.87
    2-methyl-1-butanol 68.05
    n-decane 20.25
    butyronitrile 99.02
    3,7-dimethyl-1-octanol 58.34
    1-chlorooctane 44.46
    1-chlorotetradecane 24.56
    n-nonane 20.89
    undecane 16.19
    tert-butylcyclohexane 16.54
    cyclooctane 21.65
    cyclopentanol 100.45
    tetrahydropyran 167.49
    tert-amyl methyl ether 105.21
    2,5,8-trioxanonane 236.34
    1-hexene 55.53
    2-isopropoxyethanol 123.59
    2,2,2-trifluoroethanol 90.76
    methyl butyrate 126.88

    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