4-Benzylphenylacetonitrile

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  • Identifiers

    CAS number
    101096-72-4

    Molecular formula
    C15H13N

    SMILES
    C1=CC=C(C=C1)CC2=CC=C(C=C2)CC#N

    Safety labels

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Floral 76.31%
    Sweet 51.59%
    Rose 48.75%
    Green 48.68%
    Balsamic 37.12%
    Hyacinth 36.68%
    Spicy 36.24%
    Honey 35.56%
    Fresh 33.56%
    Geranium 33.42%

     

    Flavor
    Mild 25.35%
    Floral 22.05%
    Nitrile 21.73%
    Sweet 20.6%
    Phenolic 20.03%
    Penetrating 19.57%
    Plastic 19.41%
    Tar 19.35%
    Rose water 19.25%
    Creosote 19.18%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    7.44 (neutral)

    Molecular weight
    207.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    373°C

    Flash point

    • 170.8 ˚C est.

  • Synonyms

    • 4-Benzylphenylacetonitrile
    • 101096-72-4
    • 2-(4-benzylphenyl)acetonitrile
    • Benzeneacetonitrile, 4-(phenylmethyl)-
    • DTXSID20344514
    • MFCD00060310
    • (4-benzylphenyl)acetonitrile
    • 4-benzyl-l-cyanomethylbenzene
    • SCHEMBL625190
    • DTXCID90295589
    • BEA09672
    • Benzeneacetonitrile,4-(phenylmethyl)-
    • AKOS015839222
    • CS-0216094
    • EN300-333270
    • F0001-0058

  • Applications

    4-Benzylphenylacetonitrile (CAS 101096-72-4) is primarily used as an organic synthesis intermediate, serving as a building block for pharmaceutical and agrochemical compounds. It is also employed as a precursor for the preparation of heterocyclic rings and other aryl derivatives in medicinal chemistry research. Additionally, this aryl nitrile is used as a starting material for dye and pigment synthesis, as well as a building block in polymer chemistry to enable additional functionality in aryl-based materials. Its use is typically exploratory and subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 44.97
    methanol 71.41
    isopropanol 23.27
    water 0.21
    ethyl acetate 346.96
    n-propanol 39.38
    acetone 515.44
    n-butanol 25.59
    acetonitrile 260.93
    DMF 583.59
    toluene 85.42
    isobutanol 21.52
    1,4-dioxane 521.06
    methyl acetate 347.77
    THF 519.78
    2-butanone 319.34
    n-pentanol 30.8
    sec-butanol 20.15
    n-hexane 5.33
    ethylene glycol 45.99
    NMP 283.89
    cyclohexane 6.83
    DMSO 872.25
    n-butyl acetate 128.85
    n-octanol 16.61
    chloroform 537.51
    n-propyl acetate 167.2
    acetic acid 131.74
    dichloromethane 596.0
    cyclohexanone 289.86
    propylene glycol 55.96
    isopropyl acetate 145.9
    DMAc 551.63
    2-ethoxyethanol 126.08
    isopentanol 23.48
    n-heptane 6.83
    ethyl formate 148.28
    1,2-dichloroethane 506.23
    n-hexanol 33.73
    2-methoxyethanol 176.23
    isobutyl acetate 100.18
    tetrachloromethane 31.36
    n-pentyl acetate 54.06
    transcutol 705.78
    n-heptanol 17.69
    ethylbenzene 49.03
    MIBK 103.76
    2-propoxyethanol 120.12
    tert-butanol 32.35
    MTBE 53.35
    2-butoxyethanol 61.18
    propionic acid 110.96
    o-xylene 40.3
    formic acid 53.08
    diethyl ether 126.0
    m-xylene 42.53
    p-xylene 55.12
    chlorobenzene 144.89
    dimethyl carbonate 223.6
    n-octane 2.84
    formamide 142.58
    cyclopentanone 519.64
    2-pentanone 196.01
    anisole 186.3
    cyclopentyl methyl ether 128.6
    gamma-butyrolactone 541.17
    1-methoxy-2-propanol 129.52
    pyridine 399.04
    3-pentanone 225.9
    furfural 437.19
    n-dodecane 2.82
    diethylene glycol 125.47
    diisopropyl ether 29.98
    tert-amyl alcohol 24.58
    acetylacetone 442.98
    n-hexadecane 3.32
    acetophenone 158.69
    methyl propionate 303.59
    isopentyl acetate 104.45
    trichloroethylene 805.3
    n-nonanol 18.04
    cyclohexanol 27.94
    benzyl alcohol 87.4
    2-ethylhexanol 29.07
    isooctanol 18.04
    dipropyl ether 87.55
    1,2-dichlorobenzene 135.25
    ethyl lactate 78.33
    propylene carbonate 244.09
    n-methylformamide 229.19
    2-pentanol 17.48
    n-pentane 2.27
    1-propoxy-2-propanol 87.46
    1-methoxy-2-propyl acetate 180.35
    2-(2-methoxypropoxy) propanol 106.94
    mesitylene 27.2
    ε-caprolactone 209.78
    p-cymene 27.1
    epichlorohydrin 620.69
    1,1,1-trichloroethane 244.61
    2-aminoethanol 50.33
    morpholine-4-carbaldehyde 391.55
    sulfolane 538.43
    2,2,4-trimethylpentane 2.36
    2-methyltetrahydrofuran 175.02
    n-hexyl acetate 71.28
    isooctane 2.31
    2-(2-butoxyethoxy)ethanol 139.89
    sec-butyl acetate 102.33
    tert-butyl acetate 131.77
    decalin 8.11
    glycerin 91.65
    diglyme 388.64
    acrylic acid 136.71
    isopropyl myristate 38.44
    n-butyric acid 104.37
    acetyl acetate 257.09
    di(2-ethylhexyl) phthalate 39.95
    ethyl propionate 172.25
    nitromethane 684.97
    1,2-diethoxyethane 206.24
    benzonitrile 120.53
    trioctyl phosphate 23.62
    1-bromopropane 113.45
    gamma-valerolactone 559.57
    n-decanol 15.37
    triethyl phosphate 62.65
    4-methyl-2-pentanol 16.36
    propionitrile 145.12
    vinylene carbonate 249.17
    1,1,2-trichlorotrifluoroethane 366.45
    DMS 178.49
    cumene 31.31
    2-octanol 10.63
    2-hexanone 146.33
    octyl acetate 43.68
    limonene 35.16
    1,2-dimethoxyethane 335.83
    ethyl orthosilicate 54.52
    tributyl phosphate 35.13
    diacetone alcohol 121.93
    N,N-dimethylaniline 92.27
    acrylonitrile 240.23
    aniline 93.2
    1,3-propanediol 48.21
    bromobenzene 163.36
    dibromomethane 306.56
    1,1,2,2-tetrachloroethane 553.28
    2-methyl-cyclohexyl acetate 81.77
    tetrabutyl urea 47.5
    diisobutyl methanol 24.53
    2-phenylethanol 69.14
    styrene 76.63
    dioctyl adipate 75.75
    dimethyl sulfate 354.42
    ethyl butyrate 128.93
    methyl lactate 129.84
    butyl lactate 54.3
    diethyl carbonate 101.22
    propanediol butyl ether 58.66
    triethyl orthoformate 85.48
    p-tert-butyltoluene 25.67
    methyl 4-tert-butylbenzoate 96.53
    morpholine 360.53
    tert-butylamine 17.05
    n-dodecanol 13.53
    dimethoxymethane 392.19
    ethylene carbonate 199.3
    cyrene 114.48
    2-ethoxyethyl acetate 136.16
    2-ethylhexyl acetate 84.48
    1,2,4-trichlorobenzene 170.92
    4-methylpyridine 214.62
    dibutyl ether 56.61
    2,6-dimethyl-4-heptanol 24.53
    DEF 215.55
    dimethyl isosorbide 202.8
    tetrachloroethylene 290.11
    eugenol 94.8
    triacetin 154.59
    span 80 68.13
    1,4-butanediol 30.43
    1,1-dichloroethane 255.51
    2-methyl-1-pentanol 29.15
    methyl formate 245.37
    2-methyl-1-butanol 19.56
    n-decane 4.29
    butyronitrile 80.6
    3,7-dimethyl-1-octanol 25.31
    1-chlorooctane 21.59
    1-chlorotetradecane 10.45
    n-nonane 3.89
    undecane 3.34
    tert-butylcyclohexane 7.03
    cyclooctane 3.01
    cyclopentanol 39.47
    tetrahydropyran 224.32
    tert-amyl methyl ether 42.52
    2,5,8-trioxanonane 243.13
    1-hexene 26.42
    2-isopropoxyethanol 84.68
    2,2,2-trifluoroethanol 65.43
    methyl butyrate 197.34

    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