Trichloroacetyl chloride

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  • Identifiers

    CAS number
    76-02-8

    Molecular formula
    C2Cl4O

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

    Safety labels

    Corrosive
    Corrosive

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Odorless 54.21%
    Sweet 37.91%
    Woody 22.58%
    Dry 19.95%
    Balsamic 17.44%
    Clean 17.33%
    Powdery 17.28%
    Bitter 16.04%
    Cooling 15.86%
    Milky 15.78%

    Scent© AI

  • Properties

    XLogP3-AA
    2.6

    Molecular weight
    181.8 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Melting point expt.

    • -31.8 °C

    Boiling point

    • 244 °F at 760 mmHg (EPA, 1998)
    • 244 °F
    • 117.9 °C

    Flash point est.
    43.93 ˚C

    Solubility expt.

    • Sol in ether
    • Sol in alcohol

  • Synonyms

    • TRICHLOROACETYL CHLORIDE
    • 76-02-8
    • 2,2,2-trichloroacetyl chloride
    • Superpalite
    • Acetyl chloride, trichloro-
    • Trichloroacetochloride
    • Trichloroacetic acid chloride
    • CCl3COCl
    • CCRIS 6764
    • NSC 190466
    • HSDB 6321
    • EINECS 200-926-7
    • Acetyl chloride, 2,2,2-trichloro-
    • UN2442
    • UNII-9SN86T76Y6
    • BRN 0774120
    • DTXSID9034070
    • 9SN86T76Y6
    • NSC-190466
    • DTXCID7014070
    • EC 200-926-7
    • 4-02-00-00519 (Beilstein Handbook Reference)
    • MFCD00000792
    • TRICHLOROACETYL CHLORIDE [HSDB]
    • UN 2442
    • trichloroacetylchloride
    • Trichloro-acetylchloride
    • Trichloracetyl chloride
    • trichioroacetyl chloride
    • tnchloro-acetyl chloride
    • trichloro acetyl chloride
    • Trichloro-acetyl chloride
    • trichloro- acetyl chloride
    • Acetyl chloride, trichloro
    • SCHEMBL20973
    • Trichloroacetyl chloride, 99%
    • CHEMBL3186657
    • STR00116
    • Tox21_201070
    • NSC190466
    • STL280344
    • AKOS009029008
    • 2,2,2-tris(chloranyl)ethanoyl chloride
    • CAS-76-02-8
    • NCGC00090943-01
    • NCGC00090943-02
    • NCGC00258623-01
    • DB-075056
    • NS00009636
    • T0373
    • EN300-19249
    • Trichloroacetyl chloride [UN2442] [Corrosive]
    • A838591
    • Q908780
    • Trichloroacetyl chloride, for GC derivatization, >=98.5%
    • 2,2,2-Trichloroacetyl Chloride; NSC 190466; Trichloroacetic Acid Chloride; Trichloroacetochloride;
    • 200-926-7

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 76.4
    methanol 99.33
    isopropanol 54.83
    water 11.42
    ethyl acetate 46.47
    n-propanol 57.96
    acetone 114.27
    n-butanol 50.65
    acetonitrile 52.36
    DMF 343.38
    toluene 24.39
    isobutanol 41.89
    1,4-dioxane 97.69
    methyl acetate 58.65
    THF 194.61
    2-butanone 77.33
    n-pentanol 49.5
    sec-butanol 54.5
    n-hexane 16.19
    ethylene glycol 45.01
    NMP 290.48
    cyclohexane 26.62
    DMSO 332.01
    n-butyl acetate 44.57
    n-octanol 43.61
    chloroform 52.45
    n-propyl acetate 47.55
    acetic acid 58.87
    dichloromethane 62.15
    cyclohexanone 93.53
    propylene glycol 28.73
    isopropyl acetate 40.03
    DMAc 280.44
    2-ethoxyethanol 113.58
    isopentanol 44.31
    n-heptane 29.16
    ethyl formate 46.46
    1,2-dichloroethane 56.13
    n-hexanol 45.58
    2-methoxyethanol 146.75
    isobutyl acetate 28.01
    tetrachloromethane 14.84
    n-pentyl acetate 43.35
    transcutol 187.94
    n-heptanol 37.04
    ethylbenzene 22.75
    MIBK 51.41
    2-propoxyethanol 91.57
    tert-butanol 64.46
    MTBE 64.87
    2-butoxyethanol 65.95
    propionic acid 34.15
    o-xylene 32.9
    formic acid 58.39
    diethyl ether 77.92
    m-xylene 25.24
    p-xylene 26.6
    chlorobenzene 19.59
    dimethyl carbonate 41.21
    n-octane 13.69
    formamide 106.6
    cyclopentanone 123.67
    2-pentanone 72.34
    anisole 54.29
    cyclopentyl methyl ether 103.46
    gamma-butyrolactone 105.56
    1-methoxy-2-propanol 105.2
    pyridine 77.14
    3-pentanone 62.07
    furfural 103.41
    n-dodecane 8.87
    diethylene glycol 88.54
    diisopropyl ether 33.48
    tert-amyl alcohol 63.78
    acetylacetone 77.77
    n-hexadecane 9.69
    acetophenone 65.43
    methyl propionate 57.56
    isopentyl acetate 38.78
    trichloroethylene 67.02
    n-nonanol 40.66
    cyclohexanol 62.24
    benzyl alcohol 51.52
    2-ethylhexanol 38.98
    isooctanol 31.83
    dipropyl ether 68.09
    1,2-dichlorobenzene 21.1
    ethyl lactate 37.42
    propylene carbonate 48.84
    n-methylformamide 112.09
    2-pentanol 49.04
    n-pentane 26.02
    1-propoxy-2-propanol 78.21
    1-methoxy-2-propyl acetate 57.69
    2-(2-methoxypropoxy) propanol 74.43
    mesitylene 23.61
    ε-caprolactone 73.45
    p-cymene 30.75
    epichlorohydrin 105.79
    1,1,1-trichloroethane 30.28
    2-aminoethanol 52.59
    morpholine-4-carbaldehyde 207.87
    sulfolane 171.94
    2,2,4-trimethylpentane 12.24
    2-methyltetrahydrofuran 117.02
    n-hexyl acetate 47.16
    isooctane 9.35
    2-(2-butoxyethoxy)ethanol 89.69
    sec-butyl acetate 33.9
    tert-butyl acetate 46.35
    decalin 11.52
    glycerin 52.16
    diglyme 161.25
    acrylic acid 37.36
    isopropyl myristate 30.39
    n-butyric acid 39.44
    acetyl acetate 28.3
    di(2-ethylhexyl) phthalate 27.54
    ethyl propionate 43.73
    nitromethane 111.62
    1,2-diethoxyethane 81.82
    benzonitrile 40.48
    trioctyl phosphate 24.38
    1-bromopropane 44.56
    gamma-valerolactone 132.47
    n-decanol 33.52
    triethyl phosphate 30.87
    4-methyl-2-pentanol 33.17
    propionitrile 42.2
    vinylene carbonate 38.71
    1,1,2-trichlorotrifluoroethane 92.17
    DMS 36.32
    cumene 21.33
    2-octanol 32.41
    2-hexanone 60.88
    octyl acetate 35.32
    limonene 46.72
    1,2-dimethoxyethane 181.74
    ethyl orthosilicate 32.29
    tributyl phosphate 24.79
    diacetone alcohol 72.03
    N,N-dimethylaniline 72.71
    acrylonitrile 49.92
    aniline 44.5
    1,3-propanediol 56.89
    bromobenzene 15.97
    dibromomethane 49.12
    1,1,2,2-tetrachloroethane 67.18
    2-methyl-cyclohexyl acetate 42.49
    tetrabutyl urea 51.03
    diisobutyl methanol 34.72
    2-phenylethanol 47.09
    styrene 25.01
    dioctyl adipate 41.69
    dimethyl sulfate 76.68
    ethyl butyrate 48.06
    methyl lactate 48.83
    butyl lactate 39.4
    diethyl carbonate 30.44
    propanediol butyl ether 57.6
    triethyl orthoformate 43.11
    p-tert-butyltoluene 30.97
    methyl 4-tert-butylbenzoate 67.0
    morpholine 136.71
    tert-butylamine 49.3
    n-dodecanol 28.13
    dimethoxymethane 168.51
    ethylene carbonate 33.61
    cyrene 84.97
    2-ethoxyethyl acetate 50.44
    2-ethylhexyl acetate 34.52
    1,2,4-trichlorobenzene 28.85
    4-methylpyridine 72.09
    dibutyl ether 49.47
    2,6-dimethyl-4-heptanol 34.72
    DEF 129.31
    dimethyl isosorbide 110.3
    tetrachloroethylene 50.37
    eugenol 63.72
    triacetin 52.13
    span 80 57.95
    1,4-butanediol 38.05
    1,1-dichloroethane 37.62
    2-methyl-1-pentanol 42.06
    methyl formate 89.55
    2-methyl-1-butanol 44.41
    n-decane 14.45
    butyronitrile 43.88
    3,7-dimethyl-1-octanol 39.37
    1-chlorooctane 28.93
    1-chlorotetradecane 15.02
    n-nonane 15.03
    undecane 11.01
    tert-butylcyclohexane 10.5
    cyclooctane 14.9
    cyclopentanol 69.0
    tetrahydropyran 91.2
    tert-amyl methyl ether 71.19
    2,5,8-trioxanonane 127.69
    1-hexene 31.57
    2-isopropoxyethanol 77.71
    2,2,2-trifluoroethanol 40.35
    methyl butyrate 58.71

    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