Phenytoin

Overview IFRA Request a quote

  • Identifiers

    CAS number
    57-41-0

    Molecular formula
    C15H12N2O2

    SMILES
    C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=CC=C3

    Safety labels

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Odorless 35.08%
    Fruity 35.0%
    Bitter 30.61%
    Sweet 29.43%
    Spicy 26.48%
    Honey 25.95%
    Green 24.57%
    Balsamic 23.63%
    Burnt 21.77%
    Almond 21.16%

     

    Flavor
    Bitter 84.62%
    Odorless 21.48%
    Nitrile 20.31%
    Cedarleaf 19.01%
    Lovage 18.88%
    Moth ball 18.88%
    Naphthelene 18.56%
    Very strong 18.44%
    Indole 18.28%
    Broom 18.25%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    7.53 (neutral)

    Molecular weight
    252.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    476°C

    Melting point expt.

    • 563 to 568 °F (NTP, 1992)
    • 295 °C
    • 295-298 °C
    • 286 °C

    Flash point

    • 208.3 ˚C est.

    Solubility expt.

    • >37.8 [ug/mL] (The mean of the results at pH 7.4)
    • less than 0.1 mg/mL at 66 °F (NTP, 1992)
    • Insoluble in cold water
    • One gram dissolves in about 60 ml alcohol, about 30 ml acetone. Soluble in alkali hydroxides.
    • Soluble in acetic acid; slightly soluble in ethyl ether, benzene, chloroform
    • In water, 32 mg/L at 22 °C
    • 7.11e-02 g/L

  • Synonyms

    • phenytoin
    • 5,5-DIPHENYLHYDANTOIN
    • 57-41-0
    • Diphenylhydantoin
    • Dilantin
    • Phenytoine
    • 5,5-diphenylimidazolidine-2,4-dione
    • Zentropil
    • Epamin
    • Lepitoin
    • Dihydantoin
    • Diphenylan
    • Dilabid
    • Aleviatin
    • Difenin
    • Diphantoin
    • Fenitoina
    • Phentytoin
    • Diphedan
    • Fenylepsin
    • Sodanton
    • Dihycon
    • Lehydan
    • Dilantin acid
    • Diphenylhydatanoin
    • Dantoinal
    • Di-Hydan
    • Dilantine
    • Dillantin
    • Diphenine
    • Diphentyn
    • Ditoinate
    • Elepsindon
    • Epilantin
    • Fenytoine
    • Hidantilo
    • Hidantina
    • Hidantomin
    • Hydantoinal
    • Kessodanten
    • Phanantin
    • Phanatine
    • Phenatoine
    • Sodantoin
    • Sylantoic
    • Thilophenyl
    • Zentronal
    • Auranile
    • Dantinal
    • Dantoine
    • Difetoin
    • Difhydan
    • Dintoin
    • Dintoina
    • Diphedal
    • Diphenin
    • Enkelfel
    • Epifenyl
    • Epihydan
    • Fentoin
    • Hidantal
    • Hydantal
    • Hydantol
    • Idantoil
    • Idantoin
    • Labopal
    • Phentoin
    • Ritmenal
    • Saceril
    • Sanepil
    • Silantin
    • Solantin
    • Danten
    • Denyl
    • Epelin
    • Epinat
    • Epised
    • Eptal
    • Hidan
    • Lepsin
    • Oxylan
    • Ekko
    • Ictalis simple
    • Toin unicelles
    • Dantoinal klinos
    • Om-Hydantoine
    • Di-Phetine
    • Epdantoine simple
    • Hidantina vitoria
    • Gerot-epilan-D
    • Epilan-D
    • 2,4-Imidazolidinedione, 5,5-diphenyl-
    • Neosidantoina
    • Comitoina
    • Epanutin
    • Hidantina senosian
    • Minetoin
    • Novantoina
    • Phenhydanin
    • Phenytoinum
    • Sinergina
    • Sodanthon
    • Causoin
    • Convul
    • Iphenylhydantoin
    • Di-Lan
    • Ekko capsules
    • Neos-Hidantoina
    • Phenytoin-Gerot
    • Difenilhidantoina
    • Fenytoin Dak
    • Epdantoin Simple
    • Dilantin-125
    • Om hidantoina simple
    • Phenytoin AWD
    • Didan TDC 250
    • Epilan D
    • TOIN
    • Novophenytoin
    • Hindatal
    • Phenytex
    • 5,5-Diphenyl-2,4-imidazolidinedione
    • Fenitoina [INN-Spanish]
    • Phenytoine [INN-French]
    • Phenytoinum [INN-Latin]
    • Citrulliamon
    • Diphentoin
    • Diphenat

  • Applications

    Phenytoin, CAS 57-41-0, is primarily used as an active pharmaceutical ingredient (API) for anticonvulsant therapy in epilepsy treatment. It may also serve as a chemical intermediate for the synthesis of hydantoin derivatives in pharmaceutical research. In analytical and quality-control workflows, phenytoin is commonly used as a reference standard or quantified by HPLC/LC-MS methods. It is encountered in research settings for formulation development and dissolution testing, with use and handling governed by local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 8.57
    methanol 15.52
    isopropanol 4.86
    water 0.03
    ethyl acetate 7.73
    n-propanol 8.76
    acetone 25.21
    n-butanol 5.95
    acetonitrile 7.75
    DMF 340.39
    toluene 1.71
    isobutanol 4.77
    1,4-dioxane 21.13
    methyl acetate 14.48
    THF 77.8
    2-butanone 25.71
    n-pentanol 5.46
    sec-butanol 4.42
    n-hexane 0.04
    ethylene glycol 7.32
    NMP 203.64
    cyclohexane 0.05
    DMSO 223.45
    n-butyl acetate 9.11
    n-octanol 2.9
    chloroform 21.27
    n-propyl acetate 7.3
    acetic acid 10.55
    dichloromethane 19.85
    cyclohexanone 45.53
    propylene glycol 8.16
    isopropyl acetate 5.88
    DMAc 237.69
    2-ethoxyethanol 11.35
    isopentanol 5.42
    n-heptane 0.08
    ethyl formate 10.93
    1,2-dichloroethane 16.9
    n-hexanol 6.83
    2-methoxyethanol 31.26
    isobutyl acetate 4.85
    tetrachloromethane 0.97
    n-pentyl acetate 6.44
    transcutol 3.72
    n-heptanol 5.12
    ethylbenzene 1.95
    MIBK 9.4
    2-propoxyethanol 20.02
    tert-butanol 5.55
    MTBE 2.32
    2-butoxyethanol 11.32
    propionic acid 11.92
    o-xylene 1.74
    formic acid 9.17
    diethyl ether 1.99
    m-xylene 1.67
    p-xylene 2.83
    chlorobenzene 6.27
    dimethyl carbonate 18.78
    n-octane 0.06
    formamide 25.62
    cyclopentanone 107.16
    2-pentanone 15.71
    anisole 7.41
    cyclopentyl methyl ether 9.67
    gamma-butyrolactone 94.21
    1-methoxy-2-propanol 20.64
    pyridine 33.77
    3-pentanone 11.13
    furfural 56.92
    n-dodecane 0.15
    diethylene glycol 18.86
    diisopropyl ether 0.62
    tert-amyl alcohol 4.71
    acetylacetone 21.86
    n-hexadecane 0.18
    acetophenone 14.87
    methyl propionate 17.23
    isopentyl acetate 9.16
    trichloroethylene 41.81
    n-nonanol 3.24
    cyclohexanol 4.73
    benzyl alcohol 10.64
    2-ethylhexanol 4.58
    isooctanol 4.28
    dipropyl ether 2.95
    1,2-dichlorobenzene 7.74
    ethyl lactate 9.94
    propylene carbonate 31.72
    n-methylformamide 63.59
    2-pentanol 2.52
    n-pentane 0.02
    1-propoxy-2-propanol 11.01
    1-methoxy-2-propyl acetate 14.52
    2-(2-methoxypropoxy) propanol 9.74
    mesitylene 1.16
    ε-caprolactone 28.71
    p-cymene 2.63
    epichlorohydrin 75.5
    1,1,1-trichloroethane 6.16
    2-aminoethanol 12.08
    morpholine-4-carbaldehyde 70.47
    sulfolane 134.27
    2,2,4-trimethylpentane 0.08
    2-methyltetrahydrofuran 20.91
    n-hexyl acetate 6.56
    isooctane 0.07
    2-(2-butoxyethoxy)ethanol 7.32
    sec-butyl acetate 4.85
    tert-butyl acetate 6.73
    decalin 0.16
    glycerin 18.26
    diglyme 15.35
    acrylic acid 15.64
    isopropyl myristate 3.78
    n-butyric acid 12.11
    acetyl acetate 6.39
    di(2-ethylhexyl) phthalate 7.14
    ethyl propionate 7.81
    nitromethane 38.58
    1,2-diethoxyethane 2.96
    benzonitrile 13.28
    trioctyl phosphate 5.14
    1-bromopropane 3.24
    gamma-valerolactone 82.62
    n-decanol 2.62
    triethyl phosphate 6.78
    4-methyl-2-pentanol 2.45
    propionitrile 11.01
    vinylene carbonate 27.57
    1,1,2-trichlorotrifluoroethane 47.88
    DMS 10.85
    cumene 1.73
    2-octanol 2.77
    2-hexanone 11.21
    octyl acetate 5.25
    limonene 3.09
    1,2-dimethoxyethane 24.78
    ethyl orthosilicate 5.51
    tributyl phosphate 4.55
    diacetone alcohol 14.73
    N,N-dimethylaniline 7.12
    acrylonitrile 23.56
    aniline 6.52
    1,3-propanediol 12.23
    bromobenzene 5.1
    dibromomethane 8.24
    1,1,2,2-tetrachloroethane 32.52
    2-methyl-cyclohexyl acetate 9.23
    tetrabutyl urea 9.07
    diisobutyl methanol 2.62
    2-phenylethanol 12.67
    styrene 2.19
    dioctyl adipate 6.41
    dimethyl sulfate 46.36
    ethyl butyrate 7.08
    methyl lactate 21.61
    butyl lactate 7.57
    diethyl carbonate 5.87
    propanediol butyl ether 6.35
    triethyl orthoformate 5.95
    p-tert-butyltoluene 2.24
    methyl 4-tert-butylbenzoate 14.91
    morpholine 30.18
    tert-butylamine 1.79
    n-dodecanol 2.07
    dimethoxymethane 48.3
    ethylene carbonate 19.96
    cyrene 25.03
    2-ethoxyethyl acetate 7.79
    2-ethylhexyl acetate 7.17
    1,2,4-trichlorobenzene 11.27
    4-methylpyridine 22.11
    dibutyl ether 1.63
    2,6-dimethyl-4-heptanol 2.62
    DEF 28.67
    dimethyl isosorbide 23.07
    tetrachloroethylene 14.31
    eugenol 15.68
    triacetin 8.77
    span 80 8.89
    1,4-butanediol 5.55
    1,1-dichloroethane 7.16
    2-methyl-1-pentanol 5.44
    methyl formate 37.47
    2-methyl-1-butanol 5.12
    n-decane 0.18
    butyronitrile 9.74
    3,7-dimethyl-1-octanol 3.11
    1-chlorooctane 1.38
    1-chlorotetradecane 0.8
    n-nonane 0.11
    undecane 0.16
    tert-butylcyclohexane 0.16
    cyclooctane 0.02
    cyclopentanol 13.08
    tetrahydropyran 12.51
    tert-amyl methyl ether 2.68
    2,5,8-trioxanonane 14.34
    1-hexene 0.5
    2-isopropoxyethanol 7.77
    2,2,2-trifluoroethanol 7.86
    methyl butyrate 11.98

    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