Chloroacetonitrile

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  • Identifiers

    CAS number
    107-14-2

    Molecular formula
    C2H2ClN

    SMILES
    C(C#N)Cl

    Safety labels

    Acute Toxic
    Acute Toxic

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Floral 50.54%
    Fishy 30.22%
    Sweet 27.12%
    Odorless 19.53%
    Cheesy 18.91%
    Fresh 18.46%
    Geranium 17.37%
    Oily 16.68%
    Metallic 16.67%
    Citrus 16.47%

     

    Flavor
    Bitter 35.53%
    Odorless 28.18%
    Nitrile 19.46%
    Rotten 18.25%
    Formyl 17.76%
    Mousy 17.5%
    Scallion 17.35%
    Glue 17.18%
    Bloody 17.15%
    Mild 17.14%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.5

    pKa est.
    4.69 (weak acid)

    Molecular weight
    75.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point

    • 259 to 261 °F at 760 mmHg (NTP, 1992)
    • 126.5 °C
    • 126 °C

    Flash point

    • 50.22 ˚C est.
    • 118 °F (NTP, 1992)
    • 47 °C

    Solubility expt.

    • 50 to 100 mg/mL at 70.7 °F (NTP, 1992)
    • Soluble in hydrocarbons, alcohols
    • In ether and ethanol
    • In water, > 1X10+5 mg/L, temperature not specified
    • Solubility in water: none

  • Synonyms

    • CHLOROACETONITRILE
    • 107-14-2
    • 2-Chloroacetonitrile
    • Chloracetonitrile
    • Acetonitrile, chloro-
    • Monochloroacetonitrile
    • Chloromethyl cyanide
    • Chloroethanenitrile
    • alpha-Chloroacetonitrile
    • Monochloromethyl cyanide
    • USAF KF-5
    • NSC 6180
    • CCRIS 2670
    • HSDB 6317
    • Acetonitrile, 2-chloro-
    • .alpha.-Chloroacetonitrile
    • UNII-CN524K9DXD
    • 2chloroacetonitrile
    • EINECS 203-467-0
    • CN524K9DXD
    • BRN 0506028
    • CH2ClCN
    • DTXSID7021524
    • AI3-52205
    • NSC-6180
    • DTXCID301524
    • CHEBI:82416
    • CHLOROACETONITRILE [HSDB]
    • CHLOROACETONITRILE [IARC]
    • ACETIC ACID,CHLORO,NITRILE
    • 4-02-00-00492 (Beilstein Handbook Reference)
    • MFCD00001885
    • UN 2668
    • CHLOROACETONITRILE (IARC)
    • Chloroactonitrile
    • Chloro-acetonitrile
    • Chloroethane Nitrile
    • C2H2ClN
    • UN2668
    • chloro acetonitrile
    • chloroaceto nitrile
    • 2-cloroacetonitrile
    • cyanomethyl chloride
    • acetonitrile, chloro
    • 2-chloro-acetonitrile
    • alphaChloroacetonitrile
    • ClCH2CN
    • CHLOROCYANOMETHANE
    • Chloroacetonitrile, 99%
    • WLN: NC1G
    • CHLOROMETHYL, CYANIDE
    • CHEMBL3187297
    • NSC6180
    • BCP27602
    • Tox21_200957
    • STL185582
    • AKOS000118818
    • NCGC00248886-01
    • NCGC00258510-01
    • CAS-107-14-2
    • Chloroacetonitrile [UN2668] [Poison]
    • DB-059563
    • Chloroacetonitrile, purum, >=99.0% (GC)
    • NS00008099
    • EN300-19495
    • A15096
    • C19360
    • Q2196683
    • F2190-0287
    • 203-467-0
    • 694-285-4

  • Applications

    Chloroacetonitrile is a versatile organic building block used primarily as an intermediate in industrial synthesis. It is commonly employed to introduce the chloromethyl and nitrile functionalities into target molecules, enabling routes to amino nitriles, heterocycles, and other nitrile-containing intermediates. Typical applications include the synthesis of pharmaceutical and agrochemical candidates, the production of specialty dyes and pigments, and the development of nitrile-containing monomers or crosslinkers for polymers and coatings. It may also serve in niche electronics-related or specialty chemical formulations where reactive nitrile-chloro compounds are required, subject to regulatory constraints and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 31.38
    methanol 61.83
    isopropanol 22.37
    water 18.89
    ethyl acetate 70.27
    n-propanol 23.11
    acetone 260.31
    n-butanol 15.8
    acetonitrile 222.53
    DMF 533.91
    toluene 30.07
    isobutanol 16.97
    1,4-dioxane 159.96
    methyl acetate 130.56
    THF 129.54
    2-butanone 104.44
    n-pentanol 16.98
    sec-butanol 17.0
    n-hexane 7.02
    ethylene glycol 45.89
    NMP 510.2
    cyclohexane 15.7
    DMSO 524.35
    n-butyl acetate 56.07
    n-octanol 21.43
    chloroform 131.81
    n-propyl acetate 55.5
    acetic acid 154.81
    dichloromethane 171.82
    cyclohexanone 134.58
    propylene glycol 24.11
    isopropyl acetate 35.85
    DMAc 454.06
    2-ethoxyethanol 56.85
    isopentanol 13.29
    n-heptane 11.08
    ethyl formate 69.09
    1,2-dichloroethane 111.21
    n-hexanol 18.7
    2-methoxyethanol 85.01
    isobutyl acetate 32.15
    tetrachloromethane 29.07
    n-pentyl acetate 37.68
    transcutol 227.79
    n-heptanol 13.66
    ethylbenzene 19.2
    MIBK 28.96
    2-propoxyethanol 51.58
    tert-butanol 26.88
    MTBE 30.5
    2-butoxyethanol 34.89
    propionic acid 64.13
    o-xylene 29.67
    formic acid 90.88
    diethyl ether 38.33
    m-xylene 20.72
    p-xylene 34.2
    chlorobenzene 71.21
    dimethyl carbonate 71.31
    n-octane 4.99
    formamide 152.86
    cyclopentanone 188.52
    2-pentanone 53.59
    anisole 63.52
    cyclopentyl methyl ether 51.24
    gamma-butyrolactone 216.23
    1-methoxy-2-propanol 51.25
    pyridine 160.78
    3-pentanone 70.14
    furfural 298.14
    n-dodecane 5.21
    diethylene glycol 75.31
    diisopropyl ether 14.33
    tert-amyl alcohol 20.14
    acetylacetone 140.71
    n-hexadecane 5.99
    acetophenone 85.23
    methyl propionate 75.96
    isopentyl acetate 40.46
    trichloroethylene 234.96
    n-nonanol 19.3
    cyclohexanol 24.02
    benzyl alcohol 40.69
    2-ethylhexanol 18.28
    isooctanol 12.47
    dipropyl ether 36.92
    1,2-dichlorobenzene 78.74
    ethyl lactate 35.14
    propylene carbonate 97.39
    n-methylformamide 171.49
    2-pentanol 11.28
    n-pentane 5.4
    1-propoxy-2-propanol 39.84
    1-methoxy-2-propyl acetate 58.83
    2-(2-methoxypropoxy) propanol 67.39
    mesitylene 16.53
    ε-caprolactone 98.21
    p-cymene 21.24
    epichlorohydrin 153.88
    1,1,1-trichloroethane 87.49
    2-aminoethanol 37.66
    morpholine-4-carbaldehyde 371.5
    sulfolane 294.04
    2,2,4-trimethylpentane 3.62
    2-methyltetrahydrofuran 79.38
    n-hexyl acetate 49.08
    isooctane 2.22
    2-(2-butoxyethoxy)ethanol 71.18
    sec-butyl acetate 28.63
    tert-butyl acetate 36.48
    decalin 8.16
    glycerin 52.09
    diglyme 181.23
    acrylic acid 103.3
    isopropyl myristate 25.91
    n-butyric acid 40.94
    acetyl acetate 92.62
    di(2-ethylhexyl) phthalate 32.48
    ethyl propionate 48.19
    nitromethane 482.81
    1,2-diethoxyethane 76.92
    benzonitrile 95.45
    trioctyl phosphate 21.38
    1-bromopropane 35.13
    gamma-valerolactone 239.17
    n-decanol 16.04
    triethyl phosphate 36.53
    4-methyl-2-pentanol 8.09
    propionitrile 70.62
    vinylene carbonate 120.57
    1,1,2-trichlorotrifluoroethane 167.04
    DMS 97.36
    cumene 16.41
    2-octanol 11.38
    2-hexanone 51.57
    octyl acetate 32.42
    limonene 30.18
    1,2-dimethoxyethane 151.06
    ethyl orthosilicate 30.44
    tributyl phosphate 30.17
    diacetone alcohol 40.89
    N,N-dimethylaniline 57.86
    acrylonitrile 134.21
    aniline 44.67
    1,3-propanediol 31.17
    bromobenzene 71.84
    dibromomethane 89.11
    1,1,2,2-tetrachloroethane 153.32
    2-methyl-cyclohexyl acetate 41.88
    tetrabutyl urea 51.93
    diisobutyl methanol 14.01
    2-phenylethanol 35.11
    styrene 30.95
    dioctyl adipate 48.24
    dimethyl sulfate 173.08
    ethyl butyrate 51.26
    methyl lactate 53.76
    butyl lactate 34.36
    diethyl carbonate 44.02
    propanediol butyl ether 44.56
    triethyl orthoformate 39.55
    p-tert-butyltoluene 19.09
    methyl 4-tert-butylbenzoate 58.05
    morpholine 121.92
    tert-butylamine 18.6
    n-dodecanol 14.88
    dimethoxymethane 122.18
    ethylene carbonate 80.65
    cyrene 79.37
    2-ethoxyethyl acetate 69.08
    2-ethylhexyl acetate 38.18
    1,2,4-trichlorobenzene 105.94
    4-methylpyridine 125.84
    dibutyl ether 34.86
    2,6-dimethyl-4-heptanol 14.01
    DEF 120.38
    dimethyl isosorbide 113.11
    tetrachloroethylene 118.83
    eugenol 60.5
    triacetin 101.15
    span 80 52.5
    1,4-butanediol 22.06
    1,1-dichloroethane 72.75
    2-methyl-1-pentanol 14.72
    methyl formate 161.57
    2-methyl-1-butanol 13.39
    n-decane 7.22
    butyronitrile 46.4
    3,7-dimethyl-1-octanol 21.02
    1-chlorooctane 19.9
    1-chlorotetradecane 12.04
    n-nonane 7.16
    undecane 5.91
    tert-butylcyclohexane 6.05
    cyclooctane 5.51
    cyclopentanol 37.55
    tetrahydropyran 72.81
    tert-amyl methyl ether 25.54
    2,5,8-trioxanonane 140.64
    1-hexene 15.36
    2-isopropoxyethanol 38.77
    2,2,2-trifluoroethanol 94.35
    methyl butyrate 62.81

    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