Methyl 2-(2-phenylacetamido)benzoate

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  • Identifiers

    CAS number
    75541-63-8

    Molecular formula
    C16H15NO3

    SMILES
    COC(=O)C1=CC=CC=C1NC(=O)CC2=CC=CC=C2

    Safety labels

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Grape 61.86%
    Fruity 58.16%
    Floral 44.72%
    Honey 42.83%
    Citrus 36.99%
    Sweet 32.93%
    Neroli 30.63%
    Orange 28.75%
    Berry 26.1%
    Powdery 24.28%

     

    Flavor
    Fruity 66.02%
    Sweet 38.39%
    Grape 37.84%
    Floral 33.31%
    Mild 33.28%
    Odorless 31.51%
    Honey 30.94%
    Bitter 30.85%
    Powdery 28.72%
    Strawberry 28.02%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    7.11 (neutral)

    Molecular weight
    269.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    413°C

    Flash point

    • 192.73 ˚C est.

  • Synonyms

    • methyl 2-(2-phenylacetamido)benzoate
    • 75541-63-8
    • methyl 2-[(2-phenylacetyl)amino]benzoate
    • DTXSID80308612
    • Methyl 2-[(phenylacetyl)amino]benzoate
    • Oprea1_847482
    • SCHEMBL13936057
    • DTXCID60259739
    • DGQTYMKCRDJXGM-UHFFFAOYSA-N
    • methyl2-(2-phenylacetamido)benzoate
    • NSC205447
    • AKOS002983225
    • NSC-205447
    • Methyl 2-[(phenylacetyl)amino]benzoate #
    • CS-0261978
    • EN300-80737
    • G26436
    • Benzoic acid, 2-(benzylcarbonylamino)-, methyl ester
    • 668-667-6

  • Applications

    Methyl 2-(2-phenylacetamido)benzoate (CAS 75541-63-8) is primarily used as a synthetic intermediate in medicinal chemistry and related industries. In pharmaceutical development, it serves as a building block for amide-containing frameworks and for SAR exploration around benzamide and phenylacetyl motifs. In organic synthesis, it functions as a versatile arylamide-bearing starting material for further functionalization, cyclization, or coupling to access more complex heterocycles. It may be evaluated as an intermediate in the synthesis of agrochemical candidates or specialty chemicals, and can act as a precursor in polymer or materials research where arylamide functionality is desired. Use is generally driven by project needs and subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 21.19
    methanol 33.21
    isopropanol 10.14
    water 0.03
    ethyl acetate 26.96
    n-propanol 15.98
    acetone 103.79
    n-butanol 13.15
    acetonitrile 33.15
    DMF 387.16
    toluene 5.61
    isobutanol 9.75
    1,4-dioxane 56.91
    methyl acetate 39.65
    THF 226.72
    2-butanone 60.29
    n-pentanol 13.86
    sec-butanol 10.12
    n-hexane 0.13
    ethylene glycol 10.34
    NMP 212.46
    cyclohexane 0.12
    DMSO 460.98
    n-butyl acetate 18.5
    n-octanol 4.38
    chloroform 72.28
    n-propyl acetate 20.41
    acetic acid 53.98
    dichloromethane 74.21
    cyclohexanone 81.41
    propylene glycol 20.25
    isopropyl acetate 16.27
    DMAc 367.48
    2-ethoxyethanol 46.44
    isopentanol 12.23
    n-heptane 0.17
    ethyl formate 22.64
    1,2-dichloroethane 65.13
    n-hexanol 9.9
    2-methoxyethanol 96.2
    isobutyl acetate 13.16
    tetrachloromethane 1.88
    n-pentyl acetate 8.64
    transcutol 128.36
    n-heptanol 5.92
    ethylbenzene 4.72
    MIBK 25.3
    2-propoxyethanol 43.78
    tert-butanol 16.54
    MTBE 9.05
    2-butoxyethanol 23.02
    propionic acid 28.74
    o-xylene 4.61
    formic acid 30.73
    diethyl ether 9.65
    m-xylene 4.52
    p-xylene 6.36
    chlorobenzene 17.55
    dimethyl carbonate 38.75
    n-octane 0.12
    formamide 74.37
    cyclopentanone 186.14
    2-pentanone 40.65
    anisole 25.38
    cyclopentyl methyl ether 30.84
    gamma-butyrolactone 172.58
    1-methoxy-2-propanol 63.37
    pyridine 56.67
    3-pentanone 31.78
    furfural 116.07
    n-dodecane 0.26
    diethylene glycol 49.61
    diisopropyl ether 2.26
    tert-amyl alcohol 13.11
    acetylacetone 70.79
    n-hexadecane 0.3
    acetophenone 32.11
    methyl propionate 41.22
    isopentyl acetate 17.81
    trichloroethylene 136.17
    n-nonanol 5.05
    cyclohexanol 11.49
    benzyl alcohol 25.56
    2-ethylhexanol 7.23
    isooctanol 5.83
    dipropyl ether 8.39
    1,2-dichlorobenzene 18.52
    ethyl lactate 22.62
    propylene carbonate 60.05
    n-methylformamide 89.25
    2-pentanol 6.37
    n-pentane 0.07
    1-propoxy-2-propanol 28.71
    1-methoxy-2-propyl acetate 35.99
    2-(2-methoxypropoxy) propanol 33.56
    mesitylene 2.79
    ε-caprolactone 56.62
    p-cymene 4.17
    epichlorohydrin 183.31
    1,1,1-trichloroethane 21.09
    2-aminoethanol 21.93
    morpholine-4-carbaldehyde 126.96
    sulfolane 239.36
    2,2,4-trimethylpentane 0.27
    2-methyltetrahydrofuran 53.24
    n-hexyl acetate 13.23
    isooctane 0.2
    2-(2-butoxyethoxy)ethanol 37.89
    sec-butyl acetate 13.51
    tert-butyl acetate 20.7
    decalin 0.47
    glycerin 46.47
    diglyme 83.98
    acrylic acid 36.81
    isopropyl myristate 6.69
    n-butyric acid 30.8
    acetyl acetate 22.17
    di(2-ethylhexyl) phthalate 11.47
    ethyl propionate 21.8
    nitromethane 153.15
    1,2-diethoxyethane 21.96
    benzonitrile 25.7
    trioctyl phosphate 6.83
    1-bromopropane 12.08
    gamma-valerolactone 159.29
    n-decanol 4.11
    triethyl phosphate 14.53
    4-methyl-2-pentanol 5.78
    propionitrile 24.4
    vinylene carbonate 51.67
    1,1,2-trichlorotrifluoroethane 108.28
    DMS 26.7
    cumene 3.9
    2-octanol 3.31
    2-hexanone 27.34
    octyl acetate 8.71
    limonene 5.6
    1,2-dimethoxyethane 79.35
    ethyl orthosilicate 12.19
    tributyl phosphate 9.03
    diacetone alcohol 40.37
    N,N-dimethylaniline 18.44
    acrylonitrile 45.31
    aniline 19.64
    1,3-propanediol 29.69
    bromobenzene 14.12
    dibromomethane 32.22
    1,1,2,2-tetrachloroethane 100.86
    2-methyl-cyclohexyl acetate 18.44
    tetrabutyl urea 15.37
    diisobutyl methanol 5.01
    2-phenylethanol 20.68
    styrene 6.38
    dioctyl adipate 15.69
    dimethyl sulfate 90.16
    ethyl butyrate 17.84
    methyl lactate 42.28
    butyl lactate 14.83
    diethyl carbonate 15.18
    propanediol butyl ether 20.6
    triethyl orthoformate 15.6
    p-tert-butyltoluene 3.74
    methyl 4-tert-butylbenzoate 28.13
    morpholine 79.3
    tert-butylamine 5.47
    n-dodecanol 3.24
    dimethoxymethane 122.98
    ethylene carbonate 36.96
    cyrene 48.7
    2-ethoxyethyl acetate 19.35
    2-ethylhexyl acetate 13.19
    1,2,4-trichlorobenzene 27.18
    4-methylpyridine 42.74
    dibutyl ether 6.14
    2,6-dimethyl-4-heptanol 5.01
    DEF 58.3
    dimethyl isosorbide 61.4
    tetrachloroethylene 39.12
    eugenol 29.36
    triacetin 27.09
    span 80 22.62
    1,4-butanediol 12.02
    1,1-dichloroethane 31.45
    2-methyl-1-pentanol 13.01
    methyl formate 64.65
    2-methyl-1-butanol 11.41
    n-decane 0.36
    butyronitrile 20.13
    3,7-dimethyl-1-octanol 5.67
    1-chlorooctane 2.56
    1-chlorotetradecane 1.31
    n-nonane 0.26
    undecane 0.3
    tert-butylcyclohexane 0.46
    cyclooctane 0.06
    cyclopentanol 21.01
    tetrahydropyran 33.06
    tert-amyl methyl ether 9.73
    2,5,8-trioxanonane 61.46
    1-hexene 1.69
    2-isopropoxyethanol 29.0
    2,2,2-trifluoroethanol 21.88
    methyl butyrate 30.41

    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