Dichloroacetic Acid

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  • Identifiers

    CAS number
    79-43-6

    Molecular formula
    C2H2Cl2O2

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

    Safety labels

    Corrosive
    Corrosive

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Odorless 70.85%
    Buttery 22.84%
    Sour 22.77%
    Milky 22.47%
    Savory 22.29%
    Caramellic 22.12%
    Sweet 18.92%
    Creamy 18.01%
    Cheesy 17.12%
    Sharp 16.65%

     

    Flavor
    Odorless 68.1%
    Mild 31.3%
    Bland 25.18%
    Yeast 22.09%
    Very mild 21.81%
    Sweet-like 20.91%
    Faint 20.49%
    Mousy 19.82%
    Formyl 19.22%
    Nitrile 19.14%

     

    Odor impact est.
    High

    Odor threshold

    • Odor Threshold Low: 0.04 [mmHg]. Recognition odor threshold from CHEMINFO

  • Properties

    XLogP3-AA
    0.9

    pKa est.
    5.0 (weak acid)

    Molecular weight
    128.94 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Melting point expt.

    • 49.5 °F (NTP, 1992)
    • 13.5 °C
    • 45 °F
    • 12 °C
    • Liquid molar volume = 0.083010 cu m/kmol; Heat of fusion at melting point = 1.2343X10+7 J/kmol
    • "49.5 °F"

    Boiling point

    • 381 °F at 760 mmHg (NTP, 1992)
    • 194 °C
    • 193 °C
    • 381 °F

    Flash point

    • 100.14 ˚C est.
    • greater than 235 °F (NTP, 1992)
    • 113 °C (235 °F) - closed cup
    • >235 °F

    Solubility expt.

    • greater than or equal to 100 mg/mL at 59 °F (NTP, 1992)
    • 1000000 mg/L (at 20 °C)
    • Miscible with water
    • Miscible with ethanol, diethyl ether; soluble in acetone; slightly soluble in carbon tetrachloride
    • Solubility in water: miscible

  • Synonyms

    • DICHLOROACETIC ACID
    • 79-43-6
    • 2,2-Dichloroacetic acid
    • Dichloracetic acid
    • Acetic acid, dichloro-
    • Dichloroethanoic acid
    • Urner's liquid
    • Dichlorethanoic acid
    • Bichloracetic acid
    • Bichloroacetic Acid
    • DCA (acid)
    • DICHLORO-ACETIC ACID
    • Acetic acid, 2,2-dichloro-
    • Kyselina dichloroctova
    • NSC 2654
    • Dichloroacetic acid (IUPAC)
    • Kyselina dichloroctova [Czech]
    • CCRIS 4016
    • HSDB 6894
    • Dichloressigsaeure
    • UNII-9LSH52S3LQ
    • NSC-2654
    • EINECS 201-207-0
    • 9LSH52S3LQ
    • DKhUK
    • UN1764
    • BRN 1098596
    • DTXSID2020428
    • CHEBI:36386
    • AI3-18370
    • DCA
    • MFCD00004223
    • DTXCID20428
    • DICHLOROACETIC ACID [MI]
    • Dichloroacetate, Potassium
    • DICHLOROACETIC ACID [HSDB]
    • DICHLOROACETIC ACID [IARC]
    • DICHLOROACETIC ACID [VANDF]
    • 4-02-00-00498 (Beilstein Handbook Reference)
    • DICHLOROACETIC ACID [WHO-DD]
    • UN 1764
    • NCGC00091444-02
    • Kyselina dichloroctova (Czech)
    • 2,2-Dichloroacetic Acid-2-13C
    • DICHLOROACETIC ACID (IARC)
    • CAS-79-43-6
    • SMR000059158
    • TF4
    • Acid, Bichloroacetic
    • Acid, Dichloroacetic
    • dicloroacetic acid
    • WLN: QVYGG
    • 2,2-dichloro-acetic acid
    • SCHEMBL7777
    • MLS000028893
    • MLS001074861
    • MLS001424165
    • CHEMBL13960
    • NSC2654
    • BDBM227588
    • HMS2051P22
    • HMS2232H11
    • HMS3370D12
    • HMS3393P22
    • YGA47070
    • Dichloroacetic acid, puriss., 99%
    • Tox21_111133
    • Tox21_202363
    • Tox21_300419
    • Acetic acid, dichloro- (8CI,9CI)
    • BBL011449
    • LMFA01090070
    • MSK000808
    • STL146561
    • AKOS005720869
    • Tox21_111133_1
    • AT42091
    • CCG-101070
    • DB08809
    • NC00320
    • NCGC00091444-01
    • NCGC00091444-03
    • NCGC00091444-04
    • NCGC00167845-02
    • NCGC00254261-01
    • NCGC00259912-01
    • AS-14228
    • DB-056364
    • D0308
    • Dichloroacetic acid [UN1764] [Corrosive]
    • Dichloroacetic acid, biotech. grade, >=98%
    • NS00001485
    • Dichloroacetic acid, ReagentPlus(R), >=99%
    • EN300-20014
    • Q412845
    • DCA Deblock (0.36M dichloroacetic acid in toluene)
    • Dichloroacetic acid, PESTANAL(R), analytical standard
    • F2191-0226
    • Z104476414
    • Dichloroacetic acid 1000 microg/mL in Methyl-tert-butyl ether
    • 5% Dichloroacetic Acid in Toluene (for AKTA oligopilottrade mark) NC-0406 emp Biotech GmbH
    • 201-207-0

  • Applications

    Dichloroacetic Acid (CAS 79-43-6) is primarily used as a chemical intermediate in organic synthesis, supplying a dichloroacetyl functionality for the preparation of halogenated acyl derivatives. It serves as a precursor in the manufacture of agrochemicals and pharmaceutical intermediates, and is used in polymer and plastics chemistry to introduce dichloroacetyl groups into specialty polymers and resins. In analytical and research settings it functions as a derivatization reagent and a reagent for synthesis scale-up studies. Its use is typically governed by local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 262.24
    methanol 405.13
    isopropanol 229.61
    water 176.36
    ethyl acetate 44.72
    n-propanol 208.86
    acetone 348.96
    n-butanol 150.26
    acetonitrile 98.13
    DMF 1491.17
    toluene 9.52
    isobutanol 137.3
    1,4-dioxane 168.42
    methyl acetate 84.38
    THF 342.26
    2-butanone 167.43
    n-pentanol 110.89
    sec-butanol 156.45
    n-hexane 11.5
    ethylene glycol 213.19
    NMP 697.3
    cyclohexane 14.27
    DMSO 1165.5
    n-butyl acetate 36.81
    n-octanol 39.81
    chloroform 9.42
    n-propyl acetate 47.85
    acetic acid 127.14
    dichloromethane 19.09
    cyclohexanone 124.15
    propylene glycol 144.96
    isopropyl acetate 38.17
    DMAc 1009.01
    2-ethoxyethanol 295.48
    isopentanol 114.31
    n-heptane 15.37
    ethyl formate 73.53
    1,2-dichloroethane 35.69
    n-hexanol 57.36
    2-methoxyethanol 429.83
    isobutyl acetate 23.94
    tetrachloromethane 3.97
    n-pentyl acetate 32.04
    transcutol 232.03
    n-heptanol 40.29
    ethylbenzene 9.51
    MIBK 71.06
    2-propoxyethanol 152.52
    tert-butanol 270.19
    MTBE 109.48
    2-butoxyethanol 90.47
    propionic acid 86.61
    o-xylene 17.04
    formic acid 184.29
    diethyl ether 90.92
    m-xylene 11.64
    p-xylene 13.4
    chlorobenzene 5.33
    dimethyl carbonate 62.91
    n-octane 5.85
    formamide 343.93
    cyclopentanone 188.5
    2-pentanone 119.09
    anisole 41.15
    cyclopentyl methyl ether 105.59
    gamma-butyrolactone 156.23
    1-methoxy-2-propanol 295.09
    pyridine 61.74
    3-pentanone 88.54
    furfural 134.09
    n-dodecane 3.81
    diethylene glycol 175.74
    diisopropyl ether 28.81
    tert-amyl alcohol 192.56
    acetylacetone 109.33
    n-hexadecane 4.07
    acetophenone 52.56
    methyl propionate 76.71
    isopentyl acetate 30.51
    trichloroethylene 26.15
    n-nonanol 36.1
    cyclohexanol 87.34
    benzyl alcohol 47.09
    2-ethylhexanol 31.11
    isooctanol 29.65
    dipropyl ether 58.95
    1,2-dichlorobenzene 6.44
    ethyl lactate 49.78
    propylene carbonate 55.64
    n-methylformamide 447.33
    2-pentanol 100.14
    n-pentane 17.77
    1-propoxy-2-propanol 110.79
    1-methoxy-2-propyl acetate 53.88
    2-(2-methoxypropoxy) propanol 104.95
    mesitylene 12.57
    ε-caprolactone 89.37
    p-cymene 12.24
    epichlorohydrin 129.34
    1,1,1-trichloroethane 12.67
    2-aminoethanol 254.43
    morpholine-4-carbaldehyde 448.45
    sulfolane 298.18
    2,2,4-trimethylpentane 7.74
    2-methyltetrahydrofuran 158.85
    n-hexyl acetate 35.19
    isooctane 5.16
    2-(2-butoxyethoxy)ethanol 119.85
    sec-butyl acetate 28.65
    tert-butyl acetate 50.49
    decalin 5.45
    glycerin 208.51
    diglyme 219.61
    acrylic acid 82.03
    isopropyl myristate 21.56
    n-butyric acid 75.0
    acetyl acetate 23.92
    di(2-ethylhexyl) phthalate 25.19
    ethyl propionate 41.96
    nitromethane 246.95
    1,2-diethoxyethane 75.74
    benzonitrile 22.66
    trioctyl phosphate 21.96
    1-bromopropane 22.36
    gamma-valerolactone 232.75
    n-decanol 29.67
    triethyl phosphate 25.14
    4-methyl-2-pentanol 51.12
    propionitrile 68.13
    vinylene carbonate 42.18
    1,1,2-trichlorotrifluoroethane 106.53
    DMS 29.09
    cumene 10.36
    2-octanol 29.16
    2-hexanone 78.62
    octyl acetate 28.68
    limonene 22.1
    1,2-dimethoxyethane 392.64
    ethyl orthosilicate 24.83
    tributyl phosphate 23.51
    diacetone alcohol 121.77
    N,N-dimethylaniline 64.35
    acrylonitrile 78.32
    aniline 32.25
    1,3-propanediol 221.21
    bromobenzene 3.42
    dibromomethane 13.01
    1,1,2,2-tetrachloroethane 30.29
    2-methyl-cyclohexyl acetate 31.45
    tetrabutyl urea 57.04
    diisobutyl methanol 27.18
    2-phenylethanol 32.77
    styrene 9.39
    dioctyl adipate 36.11
    dimethyl sulfate 130.77
    ethyl butyrate 37.68
    methyl lactate 85.83
    butyl lactate 40.94
    diethyl carbonate 23.49
    propanediol butyl ether 84.56
    triethyl orthoformate 34.65
    p-tert-butyltoluene 13.38
    methyl 4-tert-butylbenzoate 60.33
    morpholine 278.63
    tert-butylamine 139.66
    n-dodecanol 24.83
    dimethoxymethane 380.73
    ethylene carbonate 38.55
    cyrene 126.13
    2-ethoxyethyl acetate 44.04
    2-ethylhexyl acetate 23.51
    1,2,4-trichlorobenzene 9.7
    4-methylpyridine 59.39
    dibutyl ether 33.51
    2,6-dimethyl-4-heptanol 27.18
    DEF 249.86
    dimethyl isosorbide 131.36
    tetrachloroethylene 20.79
    eugenol 64.62
    triacetin 43.73
    span 80 70.34
    1,4-butanediol 131.74
    1,1-dichloroethane 18.95
    2-methyl-1-pentanol 73.16
    methyl formate 252.91
    2-methyl-1-butanol 110.92
    n-decane 5.64
    butyronitrile 63.48
    3,7-dimethyl-1-octanol 31.23
    1-chlorooctane 11.98
    1-chlorotetradecane 6.79
    n-nonane 5.89
    undecane 4.43
    tert-butylcyclohexane 5.06
    cyclooctane 6.79
    cyclopentanol 139.65
    tetrahydropyran 111.05
    tert-amyl methyl ether 96.32
    2,5,8-trioxanonane 185.72
    1-hexene 24.54
    2-isopropoxyethanol 159.95
    2,2,2-trifluoroethanol 82.62
    methyl butyrate 69.22

    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