Phenyl-3-pyridinylmethanone

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  • Identifiers

    CAS number
    5424-19-1

    Molecular formula
    C12H9NO

    SMILES
    C1=CC=C(C=C1)C(=O)C2=CN=CC=C2

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Herbal 49.9%
    Balsamic 45.89%
    Floral 38.95%
    Nutty 38.76%
    Sweet 37.65%
    Bitter 37.16%
    Almond 32.8%
    Musty 31.01%
    Spicy 30.89%
    Phenolic 30.66%

     

    Flavor
    Bitter 62.5%
    Balsam 43.14%
    Honey 28.21%
    Apricot 27.27%
    Rose 26.54%
    Herbal 25.37%
    Geranium 24.11%
    Moth ball 23.9%
    Naphthelene 23.66%
    Peach 23.58%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    4.99 (weak acid)

    Molecular weight
    183.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    336°C

    Flash point

    • 147.83 ˚C est.

  • Synonyms

    • 3-Benzoylpyridine
    • 5424-19-1
    • Methanone, phenyl-3-pyridinyl-
    • KETONE, PHENYL 3-PYRIDYL
    • 3-Pyridyl phenyl ketone
    • DTXSID90202591
    • NSC-13190
    • Phenyl-3-pyridinylmethanone
    • 2A1326450X
    • RefChem:861679
    • DTXCID20125082
    • 226-561-3
    • phenyl(pyridin-3-yl)methanone
    • Phenyl 3-pyridyl ketone
    • Pyridine, 3-benzoyl-
    • MFCD00006394
    • 3-Benzoyl pyridine
    • Phenyl(3-pyridinyl)methanone
    • EINECS 226-561-3
    • NSC 13190
    • phenyl(3-pyridyl)methanone
    • BRN 0120234
    • UNII-2A1326450X
    • phenyl-3-pyridyl ketone
    • Maybridge3_000706
    • WLN: T6NJ CVR
    • 5-21-08-00572 (Beilstein Handbook Reference)
    • SCHEMBL125431
    • orb1306596
    • SCHEMBL1893284
    • SCHEMBL3236378
    • SCHEMBL3236383
    • SCHEMBL3925791
    • SCHEMBL4431875
    • SCHEMBL4811624
    • Phenyl(3-pyridinyl)methanone #
    • SCHEMBL30706508
    • HMS1433A02
    • BB_SC-02581
    • NSC13190
    • BBL011708
    • SBB032963
    • STK802511
    • AKOS000281712
    • AC-1855
    • CS-W019516
    • FP70247
    • FS-3267
    • NB70237
    • IDI1_012093
    • SY030036
    • DB-028366
    • B0305
    • NS00033011
    • ST50406332
    • EN300-26771
    • O12042
    • AC-907/25014300
    • AC-907/34123031
    • F079824
    • Q27254455
    • Z234809824
    • InChI=1/C12H9NO/c14-12(10-5-2-1-3-6-10)11-7-4-8-13-9-11/h1-9
    • 5424-19-1

  • Applications

    Phenyl-3-pyridinylmethanone (CAS 5424-19-1) is an aryl ketone commonly used as an organic synthesis intermediate to access heteroaryl-containing compounds; in pharmaceutical and agrochemical development it serves as a building block for candidate molecules and as a scaffold for diversification; in polymer and materials science it functions as a precursor for functionalized aryl ketones that can be incorporated into specialty polymers, coatings, or liquid-crystal formulations; in coatings, inks, and adhesives sectors it is studied as a precursor for specialty materials; and in research and development it is often used as a reagent or reference standard for method development and analytical work.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 82.33
    methanol 89.97
    isopropanol 49.56
    water 1.45
    ethyl acetate 163.2
    n-propanol 68.34
    acetone 233.36
    n-butanol 68.08
    acetonitrile 205.53
    DMF 711.06
    toluene 143.38
    isobutanol 62.8
    1,4-dioxane 209.84
    methyl acetate 181.49
    THF 229.7
    2-butanone 213.48
    n-pentanol 61.36
    sec-butanol 47.83
    n-hexane 3.69
    ethylene glycol 50.55
    NMP 321.33
    cyclohexane 8.94
    DMSO 302.86
    n-butyl acetate 116.87
    n-octanol 43.98
    chloroform 502.28
    n-propyl acetate 125.31
    acetic acid 183.36
    dichloromethane 550.52
    cyclohexanone 318.68
    propylene glycol 39.33
    isopropyl acetate 87.23
    DMAc 511.46
    2-ethoxyethanol 116.38
    isopentanol 70.18
    n-heptane 6.18
    ethyl formate 184.5
    1,2-dichloroethane 463.06
    n-hexanol 65.9
    2-methoxyethanol 196.84
    isobutyl acetate 81.91
    tetrachloromethane 30.49
    n-pentyl acetate 71.8
    transcutol 616.55
    n-heptanol 46.28
    ethylbenzene 84.86
    MIBK 97.84
    2-propoxyethanol 116.28
    tert-butanol 67.38
    MTBE 57.82
    2-butoxyethanol 99.0
    propionic acid 132.3
    o-xylene 85.73
    formic acid 80.79
    diethyl ether 82.58
    m-xylene 80.48
    p-xylene 91.24
    chlorobenzene 234.47
    dimethyl carbonate 122.95
    n-octane 3.53
    formamide 229.14
    cyclopentanone 322.97
    2-pentanone 165.86
    anisole 169.56
    cyclopentyl methyl ether 103.47
    gamma-butyrolactone 382.97
    1-methoxy-2-propanol 129.39
    pyridine 511.06
    3-pentanone 126.84
    furfural 461.15
    n-dodecane 4.44
    diethylene glycol 108.92
    diisopropyl ether 24.51
    tert-amyl alcohol 58.51
    acetylacetone 181.98
    n-hexadecane 5.16
    acetophenone 180.19
    methyl propionate 148.47
    isopentyl acetate 103.09
    trichloroethylene 913.19
    n-nonanol 39.93
    cyclohexanol 72.68
    benzyl alcohol 142.15
    2-ethylhexanol 51.4
    isooctanol 41.31
    dipropyl ether 57.39
    1,2-dichlorobenzene 207.83
    ethyl lactate 73.66
    propylene carbonate 260.41
    n-methylformamide 309.77
    2-pentanol 42.55
    n-pentane 3.23
    1-propoxy-2-propanol 87.02
    1-methoxy-2-propyl acetate 106.48
    2-(2-methoxypropoxy) propanol 102.1
    mesitylene 47.41
    ε-caprolactone 232.72
    p-cymene 41.42
    epichlorohydrin 476.67
    1,1,1-trichloroethane 204.3
    2-aminoethanol 71.2
    morpholine-4-carbaldehyde 316.1
    sulfolane 356.18
    2,2,4-trimethylpentane 4.83
    2-methyltetrahydrofuran 136.73
    n-hexyl acetate 97.8
    isooctane 3.94
    2-(2-butoxyethoxy)ethanol 147.85
    sec-butyl acetate 78.1
    tert-butyl acetate 83.09
    decalin 10.47
    glycerin 79.56
    diglyme 337.5
    acrylic acid 157.58
    isopropyl myristate 40.75
    n-butyric acid 162.41
    acetyl acetate 108.97
    di(2-ethylhexyl) phthalate 43.92
    ethyl propionate 108.53
    nitromethane 431.27
    1,2-diethoxyethane 127.38
    benzonitrile 253.38
    trioctyl phosphate 29.76
    1-bromopropane 127.16
    gamma-valerolactone 375.29
    n-decanol 30.58
    triethyl phosphate 54.15
    4-methyl-2-pentanol 35.65
    propionitrile 195.31
    vinylene carbonate 292.85
    1,1,2-trichlorotrifluoroethane 311.36
    DMS 113.91
    cumene 50.04
    2-octanol 29.3
    2-hexanone 121.62
    octyl acetate 51.74
    limonene 49.79
    1,2-dimethoxyethane 258.65
    ethyl orthosilicate 49.25
    tributyl phosphate 38.27
    diacetone alcohol 112.33
    N,N-dimethylaniline 103.7
    acrylonitrile 335.83
    aniline 173.94
    1,3-propanediol 92.84
    bromobenzene 226.66
    dibromomethane 300.3
    1,1,2,2-tetrachloroethane 586.7
    2-methyl-cyclohexyl acetate 71.43
    tetrabutyl urea 58.22
    diisobutyl methanol 33.09
    2-phenylethanol 107.34
    styrene 117.36
    dioctyl adipate 66.55
    dimethyl sulfate 168.36
    ethyl butyrate 100.83
    methyl lactate 96.72
    butyl lactate 71.67
    diethyl carbonate 83.4
    propanediol butyl ether 88.09
    triethyl orthoformate 66.36
    p-tert-butyltoluene 35.25
    methyl 4-tert-butylbenzoate 102.97
    morpholine 215.47
    tert-butylamine 40.83
    n-dodecanol 24.5
    dimethoxymethane 227.23
    ethylene carbonate 211.42
    cyrene 103.86
    2-ethoxyethyl acetate 104.64
    2-ethylhexyl acetate 78.22
    1,2,4-trichlorobenzene 232.18
    4-methylpyridine 372.48
    dibutyl ether 56.92
    2,6-dimethyl-4-heptanol 33.09
    DEF 238.96
    dimethyl isosorbide 154.27
    tetrachloroethylene 340.54
    eugenol 113.26
    triacetin 105.48
    span 80 73.41
    1,4-butanediol 43.67
    1,1-dichloroethane 261.82
    2-methyl-1-pentanol 68.05
    methyl formate 265.43
    2-methyl-1-butanol 62.09
    n-decane 6.31
    butyronitrile 179.95
    3,7-dimethyl-1-octanol 42.88
    1-chlorooctane 36.32
    1-chlorotetradecane 15.5
    n-nonane 5.46
    undecane 5.2
    tert-butylcyclohexane 9.3
    cyclooctane 3.6
    cyclopentanol 71.36
    tetrahydropyran 165.05
    tert-amyl methyl ether 52.22
    2,5,8-trioxanonane 195.73
    1-hexene 27.96
    2-isopropoxyethanol 81.72
    2,2,2-trifluoroethanol 87.21
    methyl butyrate 168.06

    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