Chloral

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  • Identifiers

    CAS number
    75-87-6

    Molecular formula
    C2HCl3O

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

    Safety labels

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Odorless 48.65%
    Sweet 29.72%
    Floral 25.85%
    Green 21.11%
    Woody 19.05%
    Citrus 19.01%
    Fresh 18.95%
    Bitter 17.15%
    Balsamic 16.01%
    Clean 15.56%

     

    Flavor
    Odorless 44.59%
    Mild 21.35%
    Sulfurous 21.05%
    Mousy 19.56%
    Bitter 19.51%
    Bland 19.47%
    Nitrile 19.39%
    Bloody 18.9%
    Scallion 18.81%
    Bouillon 18.81%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.6

    pKa est.
    2.65 (strong acid)

    Molecular weight
    147.38 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Melting point expt.

    • -71.5 °F (NTP, 1992)
    • -57.5 °C

    Boiling point

    • 208 °F at 760 mmHg (NTP, 1992)
    • 97.8 °C at 760 mm Hg

    Flash point

    • 40.83 ˚C est.
    • 167 °F (NTP, 1992)
    • 75 °C

    Solubility expt.

    • Reaction (NTP, 1992)
    • Freely soluble in water forming chloral hydrate
    • Soluble in ethanol, ether
    • Soluble in chloroform
    • In water, 8.3X10+6 mg/L at 25 °C

  • Synonyms

    • CHLORAL
    • Trichloroacetaldehyde
    • 2,2,2-Trichloroacetaldehyde
    • 75-87-6
    • Acetaldehyde, trichloro-
    • Trichloroethanal
    • Anhydrous chloral
    • Grasex
    • Cloralio
    • TRI-CHLORO-ACETALDEHYDE
    • Chloral (IUPAC)
    • RCRA waste number U034
    • Trichloroacetaldehyd
    • CCRIS 852
    • HSDB 2557
    • 2,2,2-Trichloroethanal
    • UNII-FLI06WS32H
    • EINECS 200-911-5
    • FLI06WS32H
    • BRN 0506422
    • Trichloro-Acetaldehyde
    • DTXSID7024744
    • CHEBI:48814
    • ETHANAL, TRICHLORO-
    • Acetaldehyde, 2,2,2-trichloro-
    • 4-01-00-03142 (Beilstein Handbook Reference)
    • CHLORAL (IARC)
    • CHLORAL [IARC]
    • Cloralio [Italian]
    • 25154-92-1
    • Acetaldehyde,2,2,2-trichloro-
    • UN2075
    • RCRA waste no. U034
    • Chloral anhydrous
    • Trichloracetaldehyde
    • CCl3CHO
    • acetaldehyde, trichloro
    • CHLORAL [HSDB]
    • SPOROTAL 100
    • SCHEMBL75613
    • Chloral, anhydrous, inhibited
    • UN 2075 (Salt/Mix)
    • CHEMBL27551
    • DTXCID604744
    • TRICHLOROACETALDEHYDE [MI]
    • STR00138
    • STL146480
    • CHLORAL, ANHYDROUS, STABILIZED
    • AKOS000119168
    • DB02650
    • FT74876
    • 2,2,2-Trichloroacetaldehyde - anhydrous
    • CHLORAL, ANHYDROUS, (STABILIZED)
    • DB-007348
    • NS00020706
    • InChI=1/C2HCl3O/c3-2(4,5)1-6/h1
    • Q422755
    • Chloral, anhydrous, inhibited [UN2075] [Poison]
    • F2191-0156
    • 200-911-5
    • chloral;acetaldehyde, 2,2,2-trichloro-;trichloroethanal;trichloroacetaldehyde;acetaldehyde, trichloro-;chloral, anhydrous

  • Applications

    Chloral (CAS 75-87-6, 2,2,2-trichloroacetaldehyde) is primarily used as an industrial intermediate in organic synthesis, providing the trichloroacetaldehyde moiety for subsequent transformations. It is a key precursor to chloral hydrate, historically used as a sedative and still encountered in certain regulated chemical applications. It also serves as a starting point for the preparation of halogenated aldehyde derivatives, which are used as intermediates for specialty products in areas such as dyes and agricultural chemicals. In research and process development, chloral is used as a reactive building block to access chlorinated aldehyde derivatives. Handling and use of chloral are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 122.56
    methanol 165.22
    isopropanol 89.83
    water 22.31
    ethyl acetate 160.65
    n-propanol 96.6
    acetone 343.97
    n-butanol 91.0
    acetonitrile 231.01
    DMF 675.98
    toluene 100.13
    isobutanol 74.36
    1,4-dioxane 280.32
    methyl acetate 229.51
    THF 379.68
    2-butanone 249.68
    n-pentanol 77.95
    sec-butanol 99.91
    n-hexane 31.02
    ethylene glycol 64.79
    NMP 642.96
    cyclohexane 47.72
    DMSO 498.49
    n-butyl acetate 114.14
    n-octanol 65.41
    chloroform 220.66
    n-propyl acetate 143.29
    acetic acid 159.5
    dichloromethane 255.66
    cyclohexanone 253.25
    propylene glycol 50.07
    isopropyl acetate 104.58
    DMAc 696.09
    2-ethoxyethanol 207.24
    isopentanol 79.22
    n-heptane 42.03
    ethyl formate 159.41
    1,2-dichloroethane 183.56
    n-hexanol 70.43
    2-methoxyethanol 287.52
    isobutyl acetate 84.59
    tetrachloromethane 56.42
    n-pentyl acetate 80.7
    transcutol 329.78
    n-heptanol 46.92
    ethylbenzene 72.13
    MIBK 115.54
    2-propoxyethanol 158.1
    tert-butanol 112.93
    MTBE 161.83
    2-butoxyethanol 96.43
    propionic acid 90.87
    o-xylene 115.43
    formic acid 119.45
    diethyl ether 174.38
    m-xylene 81.06
    p-xylene 101.44
    chlorobenzene 95.78
    dimethyl carbonate 131.25
    n-octane 19.34
    formamide 210.78
    cyclopentanone 305.4
    2-pentanone 186.97
    anisole 175.54
    cyclopentyl methyl ether 201.45
    gamma-butyrolactone 291.53
    1-methoxy-2-propanol 187.51
    pyridine 219.62
    3-pentanone 188.22
    furfural 333.85
    n-dodecane 16.3
    diethylene glycol 152.9
    diisopropyl ether 71.82
    tert-amyl alcohol 125.73
    acetylacetone 227.9
    n-hexadecane 17.85
    acetophenone 192.12
    methyl propionate 175.71
    isopentyl acetate 97.84
    trichloroethylene 276.81
    n-nonanol 60.39
    cyclohexanol 110.66
    benzyl alcohol 114.93
    2-ethylhexanol 67.35
    isooctanol 42.32
    dipropyl ether 124.14
    1,2-dichlorobenzene 100.93
    ethyl lactate 86.38
    propylene carbonate 161.31
    n-methylformamide 254.11
    2-pentanol 76.17
    n-pentane 39.54
    1-propoxy-2-propanol 127.99
    1-methoxy-2-propyl acetate 133.32
    2-(2-methoxypropoxy) propanol 145.02
    mesitylene 62.01
    ε-caprolactone 190.79
    p-cymene 68.75
    epichlorohydrin 280.08
    1,1,1-trichloroethane 164.44
    2-aminoethanol 81.68
    morpholine-4-carbaldehyde 494.6
    sulfolane 350.93
    2,2,4-trimethylpentane 27.83
    2-methyltetrahydrofuran 253.22
    n-hexyl acetate 102.0
    isooctane 16.17
    2-(2-butoxyethoxy)ethanol 140.28
    sec-butyl acetate 99.03
    tert-butyl acetate 118.61
    decalin 28.23
    glycerin 87.85
    diglyme 309.55
    acrylic acid 99.61
    isopropyl myristate 63.9
    n-butyric acid 97.01
    acetyl acetate 122.08
    di(2-ethylhexyl) phthalate 57.59
    ethyl propionate 136.64
    nitromethane 419.44
    1,2-diethoxyethane 159.86
    benzonitrile 135.14
    trioctyl phosphate 44.05
    1-bromopropane 119.3
    gamma-valerolactone 355.18
    n-decanol 50.95
    triethyl phosphate 90.12
    4-methyl-2-pentanol 50.52
    propionitrile 137.52
    vinylene carbonate 156.1
    1,1,2-trichlorotrifluoroethane 218.53
    DMS 110.81
    cumene 57.45
    2-octanol 44.23
    2-hexanone 154.6
    octyl acetate 72.66
    limonene 99.01
    1,2-dimethoxyethane 414.29
    ethyl orthosilicate 87.66
    tributyl phosphate 55.85
    diacetone alcohol 141.67
    N,N-dimethylaniline 179.07
    acrylonitrile 170.49
    aniline 115.79
    1,3-propanediol 95.42
    bromobenzene 88.38
    dibromomethane 177.93
    1,1,2,2-tetrachloroethane 219.66
    2-methyl-cyclohexyl acetate 101.38
    tetrabutyl urea 95.65
    diisobutyl methanol 56.99
    2-phenylethanol 92.69
    styrene 87.69
    dioctyl adipate 92.32
    dimethyl sulfate 227.37
    ethyl butyrate 132.34
    methyl lactate 103.74
    butyl lactate 68.34
    diethyl carbonate 101.15
    propanediol butyl ether 85.27
    triethyl orthoformate 113.68
    p-tert-butyltoluene 67.59
    methyl 4-tert-butylbenzoate 133.02
    morpholine 293.48
    tert-butylamine 83.21
    n-dodecanol 44.75
    dimethoxymethane 340.33
    ethylene carbonate 126.56
    cyrene 178.08
    2-ethoxyethyl acetate 113.02
    2-ethylhexyl acetate 89.5
    1,2,4-trichlorobenzene 130.61
    4-methylpyridine 236.92
    dibutyl ether 96.18
    2,6-dimethyl-4-heptanol 56.99
    DEF 309.5
    dimethyl isosorbide 227.05
    tetrachloroethylene 152.5
    eugenol 129.67
    triacetin 133.42
    span 80 96.06
    1,4-butanediol 59.79
    1,1-dichloroethane 158.73
    2-methyl-1-pentanol 74.55
    methyl formate 236.92
    2-methyl-1-butanol 83.95
    n-decane 24.36
    butyronitrile 120.58
    3,7-dimethyl-1-octanol 67.99
    1-chlorooctane 57.69
    1-chlorotetradecane 30.48
    n-nonane 24.94
    undecane 19.28
    tert-butylcyclohexane 26.69
    cyclooctane 24.28
    cyclopentanol 120.82
    tetrahydropyran 200.53
    tert-amyl methyl ether 169.44
    2,5,8-trioxanonane 237.99
    1-hexene 68.78
    2-isopropoxyethanol 141.09
    2,2,2-trifluoroethanol 121.78
    methyl butyrate 176.46

    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