Phenindione

Overview IFRA Request a quote

  • Identifiers

    CAS number
    83-12-5

    Molecular formula
    C15H10O2

    SMILES
    C1=CC=C(C=C1)C2C(=O)C3=CC=CC=C3C2=O

    Safety labels

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sweet 49.08%
    Fruity 40.32%
    Balsamic 38.58%
    Coumarinic 36.99%
    Phenolic 36.4%
    Honey 36.09%
    Spicy 35.78%
    Floral 35.13%
    Bitter 34.97%
    Powdery 31.22%

     

    Flavor
    Bitter 86.84%
    Nitrile 19.9%
    Lovage 19.85%
    Balsam 18.52%
    Cedarleaf 18.44%
    Moth ball 18.38%
    Very strong 18.24%
    Naphthelene 18.09%
    Indole 18.06%
    Tar 18.01%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.9

    pKa est.
    7.07 (neutral)

    Molecular weight
    222.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    391°C

    Melting point expt.

    • 150 °C
    • 149-151 °C
    • 148 - 151 °C

    Flash point

    • 176.22 ˚C est.

    Solubility expt.

    • 27 mg/L (at 20 °C)
    • PRACTICALLY INSOL IN COLD WATER; SOL IN CHLOROFORM; SLIGHTLY SOL IN WARM WATER; READILY SOL IN ALKALINE SOLN; SOL IN METHANOL, ETHANOL, ETHER, ACETONE, BENZENE
    • 2.30e-02 g/L

  • Synonyms

    • phenindione
    • 83-12-5
    • 2-Phenyl-1,3-indandione
    • 2-Phenyl-1H-indene-1,3(2H)-dione
    • Rectadione
    • Phenylindanedione
    • Danilone
    • Dindevan
    • Hedulin
    • Phenylindione
    • Athrombon
    • Danedion
    • Diophindane
    • Emandione
    • Fenhydren
    • Phenhydren
    • Phenillin
    • Theradione
    • Fenindion
    • Hemolidione
    • Phenyline
    • Danilon
    • Diadilan
    • Dineval
    • Emandion
    • Eridione
    • Fenilin
    • Phenylen
    • Phenylin
    • Pindione
    • Tromazal
    • Trombol
    • Bindan
    • Indema
    • Indon
    • Cronodione
    • Thrombasal
    • Indion
    • Fenindiona
    • 2-Phenylindandione
    • 2-Phenyl-1,3-diketohydrindene
    • Phenindionum
    • 1H-Indene-1,3(2H)-dione, 2-phenyl-
    • Phenyllin
    • 2-Phenyl-1,3-indanedione
    • 2-phenylindene-1,3-dione
    • 1,3-Indandione, 2-phenyl-
    • 2-phenyl-2,3-dihydro-1H-indene-1,3-dione
    • 2-Fenyloindandion-1,3
    • Fenindiona [INN-Spanish]
    • Phenindionum [INN-Latin]
    • 2-phenyl-1,3(2H)-Indenedione
    • PID
    • HSDB 3155
    • 2-Phenylindan-1,3-dione
    • EINECS 201-454-4
    • NSC 41693
    • NSC-41693
    • Phenindione (INN)
    • UNII-5M7Y6274ZE
    • CHEBI:8066
    • DTXSID5023453
    • 5M7Y6274ZE
    • MFCD00003782
    • CHEMBL711
    • Phenindione [USP:INN:BAN]
    • MLS000069422
    • DTXCID803453
    • CAS-83-12-5
    • NCGC00016329-01
    • SMR000059058
    • PHENINDIONE [INN]
    • Fenindiona (INN-Spanish)
    • Phenindionum (INN-Latin)
    • PHENINDIONE (MART.)
    • PHENINDIONE [MART.]
    • Phenindione (USP:INN:BAN)
    • Fenindione
    • 2-Fenyloindandion-1,3 [Polish]
    • 2 Phenyl 1,3 indandione
    • 2-phenylindane-1,3-dione
    • Hedulin (TN)
    • SR-01000721861
    • Phenindion
    • Prestwick_872
    • HEDUCIN
    • Phenindione (Standard)
    • Phenindione(Rectadione)
    • Spectrum_000927
    • Phenindione (Rectadione)
    • PHENINDIONE [MI]
    • Opera_ID_1966
    • Prestwick0_000538
    • Prestwick1_000538
    • Prestwick2_000538
    • Prestwick3_000538
    • Spectrum2_000999
    • Spectrum3_000710
    • Spectrum4_000476
    • Spectrum5_001070
    • P1029
    • Rectadione;phenylindandione
    • PHENINDIONE [HSDB]
    • 2-Phenyl-indan-1,3-dione
    • 1H-Indene-1, 2-phenyl-
    • Oprea1_684242
    • SCHEMBL33831
    • BSPBio_000555
    • BSPBio_002499
    • KBioGR_000952
    • KBioSS_001407
    • PHENINDIONE [WHO-DD]
    • MLS001148439
    • DivK1c_000307
    • SPECTRUM1500477
    • SPBio_001097
    • SPBio_002476
    • BPBio1_000611
    • GTPL6838
    • HMS500P09
    • HY-B0325R
    • KBio1_000307
    • KBio2_001407
    • KBio2_003975
    • KBio2_006543
    • KBio3_001719
    • B01AA02
    • PHENINDIONE [ORANGE BOOK]

  • Applications

    Phenindione (CAS 83-12-5) is primarily used as an anticoagulant drug in human medicine, acting as a vitamin K antagonist. It also serves as an intermediate in the synthesis of indandione-type anticoagulants. In pharmaceutical development and analytical chemistry, it is employed as a reference compound and as a building block for related derivatives. In certain markets, phenindione has been formulated for use as an anticoagulant rodenticide. It may also be encountered in research settings for medicinal chemistry and pharmacology studies related to vitamin K antagonism.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 10.09
    methanol 10.13
    isopropanol 6.86
    water 0.12
    ethyl acetate 39.81
    n-propanol 11.08
    acetone 79.73
    n-butanol 9.86
    acetonitrile 47.0
    DMF 363.65
    toluene 21.95
    isobutanol 8.47
    1,4-dioxane 111.64
    methyl acetate 67.35
    THF 125.49
    2-butanone 70.59
    n-pentanol 11.22
    sec-butanol 7.12
    n-hexane 0.55
    ethylene glycol 8.45
    NMP 202.09
    cyclohexane 1.93
    DMSO 93.67
    n-butyl acetate 37.38
    n-octanol 12.53
    chloroform 127.58
    n-propyl acetate 36.66
    acetic acid 28.26
    dichloromethane 105.31
    cyclohexanone 133.74
    propylene glycol 7.92
    isopropyl acetate 31.13
    DMAc 264.99
    2-ethoxyethanol 26.19
    isopentanol 12.6
    n-heptane 1.29
    ethyl formate 41.38
    1,2-dichloroethane 114.66
    n-hexanol 17.97
    2-methoxyethanol 53.46
    isobutyl acetate 28.98
    tetrachloromethane 8.05
    n-pentyl acetate 24.85
    transcutol 94.8
    n-heptanol 13.12
    ethylbenzene 22.56
    MIBK 35.9
    2-propoxyethanol 44.54
    tert-butanol 12.45
    MTBE 11.99
    2-butoxyethanol 29.67
    propionic acid 27.11
    o-xylene 19.51
    formic acid 11.2
    diethyl ether 15.57
    m-xylene 16.33
    p-xylene 27.82
    chlorobenzene 58.6
    dimethyl carbonate 62.02
    n-octane 1.06
    formamide 38.93
    cyclopentanone 169.13
    2-pentanone 47.71
    anisole 55.99
    cyclopentyl methyl ether 38.83
    gamma-butyrolactone 171.77
    1-methoxy-2-propanol 39.1
    pyridine 139.05
    3-pentanone 45.81
    furfural 150.45
    n-dodecane 1.81
    diethylene glycol 44.72
    diisopropyl ether 6.79
    tert-amyl alcohol 10.34
    acetylacetone 88.41
    n-hexadecane 2.18
    acetophenone 67.74
    methyl propionate 53.8
    isopentyl acetate 36.02
    trichloroethylene 232.54
    n-nonanol 13.12
    cyclohexanol 17.62
    benzyl alcohol 40.81
    2-ethylhexanol 15.55
    isooctanol 12.69
    dipropyl ether 17.12
    1,2-dichlorobenzene 61.5
    ethyl lactate 28.88
    propylene carbonate 93.43
    n-methylformamide 80.78
    2-pentanol 6.6
    n-pentane 0.34
    1-propoxy-2-propanol 30.04
    1-methoxy-2-propyl acetate 50.33
    2-(2-methoxypropoxy) propanol 41.4
    mesitylene 12.26
    ε-caprolactone 90.75
    p-cymene 14.71
    epichlorohydrin 171.05
    1,1,1-trichloroethane 55.78
    2-aminoethanol 12.84
    morpholine-4-carbaldehyde 148.29
    sulfolane 157.36
    2,2,4-trimethylpentane 0.9
    2-methyltetrahydrofuran 58.51
    n-hexyl acetate 34.47
    isooctane 0.83
    2-(2-butoxyethoxy)ethanol 44.45
    sec-butyl acetate 26.67
    tert-butyl acetate 34.91
    decalin 3.35
    glycerin 20.85
    diglyme 102.14
    acrylic acid 35.52
    isopropyl myristate 19.06
    n-butyric acid 33.0
    acetyl acetate 42.76
    di(2-ethylhexyl) phthalate 21.08
    ethyl propionate 38.15
    nitromethane 113.72
    1,2-diethoxyethane 33.34
    benzonitrile 67.85
    trioctyl phosphate 15.33
    1-bromopropane 23.01
    gamma-valerolactone 167.59
    n-decanol 10.74
    triethyl phosphate 26.91
    4-methyl-2-pentanol 9.1
    propionitrile 39.96
    vinylene carbonate 97.43
    1,1,2-trichlorotrifluoroethane 93.33
    DMS 56.16
    cumene 16.04
    2-octanol 9.51
    2-hexanone 41.27
    octyl acetate 21.38
    limonene 16.3
    1,2-dimethoxyethane 85.49
    ethyl orthosilicate 22.76
    tributyl phosphate 18.39
    diacetone alcohol 46.9
    N,N-dimethylaniline 37.48
    acrylonitrile 78.93
    aniline 35.91
    1,3-propanediol 19.37
    bromobenzene 55.11
    dibromomethane 54.95
    1,1,2,2-tetrachloroethane 159.19
    2-methyl-cyclohexyl acetate 34.33
    tetrabutyl urea 28.3
    diisobutyl methanol 12.57
    2-phenylethanol 40.71
    styrene 28.43
    dioctyl adipate 29.99
    dimethyl sulfate 89.19
    ethyl butyrate 33.47
    methyl lactate 41.8
    butyl lactate 27.0
    diethyl carbonate 30.76
    propanediol butyl ether 22.59
    triethyl orthoformate 27.91
    p-tert-butyltoluene 13.25
    methyl 4-tert-butylbenzoate 46.26
    morpholine 87.74
    tert-butylamine 6.95
    n-dodecanol 9.11
    dimethoxymethane 97.76
    ethylene carbonate 74.05
    cyrene 58.25
    2-ethoxyethyl acetate 39.53
    2-ethylhexyl acetate 30.12
    1,2,4-trichlorobenzene 71.47
    4-methylpyridine 92.88
    dibutyl ether 16.83
    2,6-dimethyl-4-heptanol 12.57
    DEF 81.51
    dimethyl isosorbide 79.39
    tetrachloroethylene 87.48
    eugenol 48.28
    triacetin 44.91
    span 80 30.35
    1,4-butanediol 8.7
    1,1-dichloroethane 54.42
    2-methyl-1-pentanol 14.42
    methyl formate 75.0
    2-methyl-1-butanol 10.07
    n-decane 2.34
    butyronitrile 32.28
    3,7-dimethyl-1-octanol 14.09
    1-chlorooctane 11.52
    1-chlorotetradecane 6.31
    n-nonane 1.81
    undecane 2.0
    tert-butylcyclohexane 2.69
    cyclooctane 0.77
    cyclopentanol 25.18
    tetrahydropyran 60.01
    tert-amyl methyl ether 12.35
    2,5,8-trioxanonane 76.35
    1-hexene 4.48
    2-isopropoxyethanol 22.38
    2,2,2-trifluoroethanol 24.16
    methyl butyrate 52.17

    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