Acetic acid, 2-chloro-, phenylmethyl ester

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  • Identifiers

    CAS number
    140-18-1

    Molecular formula
    C9H9ClO2

    SMILES
    C1=CC=C(C=C1)COC(=O)CCl

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 71.33%
    Sweet 62.17%
    Floral 48.07%
    Honey 45.71%
    Caramellic 40.7%
    Balsamic 40.58%
    Winey 33.68%
    Fatty 33.54%
    Rose 32.06%
    Spicy 27.42%

     

    Flavor
    Fruity 78.27%
    Sweet 72.42%
    Floral 47.52%
    Grape 45.09%
    Balsam 38.57%
    Strawberry 36.34%
    Berry 35.1%
    Pineapple 32.63%
    Powdery 32.07%
    Wine 30.17%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    6.03 (neutral)

    Molecular weight
    184.62 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    263°C

    Flash point

    • 122.59 ˚C est.

  • Synonyms

    • Benzyl chloroacetate
    • benzyl 2-chloroacetate
    • 140-18-1
    • Benzyl monochloracetate
    • Acetic acid, chloro-, phenylmethyl ester
    • Monochloroacetate
    • Chloroacetic acid, benzyl ester
    • Acetic acid, 2-chloro-, phenylmethyl ester
    • Benzyl-alpha-chloroacetate
    • PHENYLMETHYL CHLOROACETATE
    • Acetic acid, chloro-, benzyl ester
    • Chloroacetic Acid Benzyl Ester
    • AI3-18343
    • NSC 8061
    • phenylmethyl 2-chloroacetate
    • EINECS 205-400-0
    • MFCD00157062
    • BRN 2091502
    • Benzyl .alpha.-chloroacetate
    • B52EJ32AB5
    • SOGXBRHOWDEKQB-UHFFFAOYSA-
    • 4-06-00-02264 (Beilstein Handbook Reference)
    • NSC-8061
    • Benzylchloroacetate
    • benzyl monochloroacetate
    • chloroacetic benzyl ester
    • Benzyl chloroacetate, 99%
    • WLN: G1VO1R
    • UNII-B52EJ32AB5
    • SCHEMBL138306
    • chloro-acetic acid benzyl ester
    • DTXSID8059689
    • NSC8061
    • AAA14018
    • BBL034736
    • STL417236
    • AKOS000100797
    • AC-16894
    • AS-65381
    • SY010939
    • DB-042508
    • CS-0171366
    • NS00024542
    • EN300-80796
    • 205-400-0

  • Applications

    Acetic acid, 2-chloro-, phenylmethyl ester (CAS 140-18-1) is primarily used as an organic-synthesis intermediate. It functions as the benzyl ester of 2-chloroacetic acid, providing a protected carboxyl group that can be carried through multi-step syntheses and used to introduce benzyl-protected carboxylates in downstream chemistry. In pharmaceutical and agrochemical manufacture it is commonly employed as a building block for more complex esters and for introducing the reactive 2-chloroacetyl motif in subsequent transformations. In the polymer and coating industries it serves as a versatile precursor for functionalized esters and related derivatives that enable further modification, curing, or adhesion chemistry. It may also be used as a reagent to prepare other substituted esters by standard esterification and acylation strategies. Use is typically as an intermediate rather than a final active ingredient and is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 214.07
    methanol 242.95
    isopropanol 102.82
    water 1.53
    ethyl acetate 224.16
    n-propanol 123.34
    acetone 429.62
    n-butanol 94.94
    acetonitrile 280.9
    DMF 543.39
    toluene 88.45
    isobutanol 77.4
    1,4-dioxane 389.01
    methyl acetate 279.52
    THF 327.06
    2-butanone 296.61
    n-pentanol 96.48
    sec-butanol 97.63
    n-hexane 4.82
    ethylene glycol 87.1
    NMP 287.54
    cyclohexane 8.45
    DMSO 809.2
    n-butyl acetate 144.59
    n-octanol 37.67
    chloroform 483.5
    n-propyl acetate 178.56
    acetic acid 315.11
    dichloromethane 568.53
    cyclohexanone 261.23
    propylene glycol 72.4
    isopropyl acetate 97.2
    DMAc 551.74
    2-ethoxyethanol 245.38
    isopentanol 90.99
    n-heptane 6.54
    ethyl formate 138.41
    1,2-dichloroethane 437.29
    n-hexanol 74.67
    2-methoxyethanol 313.99
    isobutyl acetate 93.3
    tetrachloromethane 33.86
    n-pentyl acetate 62.88
    transcutol 1197.38
    n-heptanol 36.23
    ethylbenzene 59.2
    MIBK 100.05
    2-propoxyethanol 155.51
    tert-butanol 144.6
    MTBE 108.98
    2-butoxyethanol 106.35
    propionic acid 145.96
    o-xylene 68.11
    formic acid 153.54
    diethyl ether 125.43
    m-xylene 62.63
    p-xylene 75.83
    chlorobenzene 129.95
    dimethyl carbonate 93.21
    n-octane 2.44
    formamide 332.2
    cyclopentanone 305.12
    2-pentanone 165.7
    anisole 179.37
    cyclopentyl methyl ether 123.2
    gamma-butyrolactone 351.55
    1-methoxy-2-propanol 172.77
    pyridine 376.71
    3-pentanone 138.77
    furfural 382.28
    n-dodecane 2.56
    diethylene glycol 180.71
    diisopropyl ether 28.21
    tert-amyl alcohol 127.42
    acetylacetone 250.11
    n-hexadecane 2.98
    acetophenone 181.0
    methyl propionate 162.01
    isopentyl acetate 118.05
    trichloroethylene 827.43
    n-nonanol 34.62
    cyclohexanol 89.31
    benzyl alcohol 139.71
    2-ethylhexanol 55.66
    isooctanol 33.2
    dipropyl ether 68.63
    1,2-dichlorobenzene 138.31
    ethyl lactate 79.93
    propylene carbonate 180.76
    n-methylformamide 249.16
    2-pentanol 61.83
    n-pentane 3.51
    1-propoxy-2-propanol 111.42
    1-methoxy-2-propyl acetate 144.08
    2-(2-methoxypropoxy) propanol 149.36
    mesitylene 36.5
    ε-caprolactone 200.92
    p-cymene 36.68
    epichlorohydrin 529.66
    1,1,1-trichloroethane 213.04
    2-aminoethanol 122.58
    morpholine-4-carbaldehyde 377.42
    sulfolane 398.39
    2,2,4-trimethylpentane 5.25
    2-methyltetrahydrofuran 201.26
    n-hexyl acetate 83.44
    isooctane 3.72
    2-(2-butoxyethoxy)ethanol 204.4
    sec-butyl acetate 100.33
    tert-butyl acetate 109.86
    decalin 9.26
    glycerin 117.92
    diglyme 469.9
    acrylic acid 170.47
    isopropyl myristate 36.47
    n-butyric acid 149.98
    acetyl acetate 143.69
    di(2-ethylhexyl) phthalate 45.12
    ethyl propionate 129.22
    nitromethane 634.06
    1,2-diethoxyethane 217.93
    benzonitrile 157.71
    trioctyl phosphate 27.62
    1-bromopropane 124.48
    gamma-valerolactone 356.46
    n-decanol 26.39
    triethyl phosphate 61.64
    4-methyl-2-pentanol 41.61
    propionitrile 142.18
    vinylene carbonate 178.69
    1,1,2-trichlorotrifluoroethane 367.29
    DMS 121.82
    cumene 39.41
    2-octanol 23.47
    2-hexanone 162.1
    octyl acetate 44.43
    limonene 50.57
    1,2-dimethoxyethane 399.77
    ethyl orthosilicate 56.78
    tributyl phosphate 40.99
    diacetone alcohol 156.13
    N,N-dimethylaniline 123.69
    acrylonitrile 229.78
    aniline 134.77
    1,3-propanediol 140.54
    bromobenzene 123.0
    dibromomethane 277.71
    1,1,2,2-tetrachloroethane 586.11
    2-methyl-cyclohexyl acetate 88.95
    tetrabutyl urea 61.74
    diisobutyl methanol 34.85
    2-phenylethanol 101.03
    styrene 84.21
    dioctyl adipate 75.9
    dimethyl sulfate 183.18
    ethyl butyrate 115.87
    methyl lactate 91.47
    butyl lactate 67.56
    diethyl carbonate 89.85
    propanediol butyl ether 119.77
    triethyl orthoformate 79.52
    p-tert-butyltoluene 32.7
    methyl 4-tert-butylbenzoate 111.19
    morpholine 379.2
    tert-butylamine 73.86
    n-dodecanol 20.9
    dimethoxymethane 241.07
    ethylene carbonate 132.84
    cyrene 142.66
    2-ethoxyethyl acetate 126.19
    2-ethylhexyl acetate 93.74
    1,2,4-trichlorobenzene 167.41
    4-methylpyridine 269.74
    dibutyl ether 57.83
    2,6-dimethyl-4-heptanol 34.85
    DEF 228.6
    dimethyl isosorbide 221.65
    tetrachloroethylene 368.76
    eugenol 118.48
    triacetin 135.96
    span 80 100.03
    1,4-butanediol 72.83
    1,1-dichloroethane 262.8
    2-methyl-1-pentanol 93.19
    methyl formate 205.59
    2-methyl-1-butanol 88.44
    n-decane 3.88
    butyronitrile 117.21
    3,7-dimethyl-1-octanol 45.2
    1-chlorooctane 23.71
    1-chlorotetradecane 10.37
    n-nonane 3.42
    undecane 3.04
    tert-butylcyclohexane 8.29
    cyclooctane 3.49
    cyclopentanol 85.19
    tetrahydropyran 229.04
    tert-amyl methyl ether 92.59
    2,5,8-trioxanonane 308.77
    1-hexene 35.62
    2-isopropoxyethanol 160.51
    2,2,2-trifluoroethanol 115.63
    methyl butyrate 181.81

    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