2-Phenylindole

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  • Identifiers

    CAS number
    948-65-2

    Molecular formula
    C14H11N

    SMILES
    C1=CC=C(C=C1)C2=CC3=CC=CC=C3N2

    Safety labels

    Corrosive
    Corrosive

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Floral 73.55%
    Animal 48.85%
    Fruity 48.65%
    Rose 35.35%
    Pungent 32.57%
    Grape 31.0%
    Orange 29.5%
    Geranium 29.41%
    Neroli 28.24%
    Musty 27.54%

     

    Flavor
    Bitter 43.64%
    Animal 37.56%
    Geranium 32.23%
    Fecal 31.97%
    Rose 28.85%
    Moth ball 27.59%
    Naphthelene 27.1%
    Mothball 26.83%
    Honey 26.44%
    Very strong 25.84%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.8

    pKa est.
    7.28 (neutral)

    Molecular weight
    193.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    375°C

    Flash point

    • 179.49 ˚C est.

    Solubility expt.

    • 0.7 [ug/mL] (The mean of the results at pH 7.4)

  • Synonyms

    • 2-Phenylindole
    • 2-PHENYL-1H-INDOLE
    • 948-65-2
    • 1H-Indole, 2-phenyl-
    • Indole, 2-phenyl-
    • Stabilizer I
    • alpha-Phenylindole
    • MQD44HV3P1
    • NSC-15776
    • DTXSID8061343
    • 1H-Indole, 2-phenyl
    • RefChem:89089
    • DTXCID3048940
    • 213-436-3
    • MFCD00005608
    • 2-PHENYL INDOLE
    • .alpha.-Phenylindole
    • Phenylindole
    • MLS002638448
    • F1918-0028
    • SMR000526281
    • EINECS 213-436-3
    • NSC 15776
    • UNII-MQD44HV3P1
    • BRN 0132356
    • phenyl-indole
    • 2-phenylindol
    • TimTec1_005424
    • 5-20-08-00232 (Beilstein Handbook Reference)
    • MLS000701322
    • CHEMBL75756
    • SCHEMBL341378
    • SCHEMBL694898
    • SCHEMBL700181
    • BDBM7391
    • SCHEMBL1435667
    • SCHEMBL1781163
    • SCHEMBL1972818
    • SCHEMBL3132113
    • SCHEMBL3135756
    • SCHEMBL29363616
    • CHEBI:113541
    • HMS1549G12
    • HMS2233J19
    • HMS3371N07
    • SMSSF-0044374
    • BB_SC-01561
    • NSC15776
    • BBL007843
    • CCG-15334
    • STK072610
    • AKOS000120325
    • 2-Phenylindole, technical grade, 95%
    • CG-0506
    • CS-W010681
    • EBC-612487
    • AC-23376
    • SY032900
    • DB-015965
    • ST4020026
    • EU-0034026
    • NS00019928
    • P0188
    • EN300-16558
    • VU0085923-2
    • AB00876244-08
    • AE-641/30188041
    • F221612
    • SR-01000393950
    • SR-01000393950-1
    • BRD-K85555482-001-01-1
    • BRD-K85555482-001-04-5
    • Q27194433
    • Z56174838
    • F0920-0084
    • N-[2-(2,6-dicyano-4-methyl-phenyl)azo-5-(dipropylamino)phenyl]methanesulfonamide
    • InChI=1/C14H11N/c1-2-6-11(7-3-1)14-10-12-8-4-5-9-13(12)15-14/h1-10,15
    • 948-65-2

  • Applications

    2-Phenylindole (CAS 948-65-2) is widely used as a synthetic building block in organic chemistry, typically serving as a starting point for preparing indole-based compounds for pharmaceutical research and development; in dye and pigment chemistry it acts as an intermediate for indole-derived colorants and related products; in fragrance chemistry, some indole-related structures are considered fragrance intermediates; in materials science and polymers it provides a scaffold for the synthesis of indole-based monomers and functional materials for plastics and electronics; and in general organic synthesis it is used as a research reagent or building block for preparing more complex indole derivatives.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 15.94
    methanol 15.72
    isopropanol 7.33
    water 0.01
    ethyl acetate 33.62
    n-propanol 13.23
    acetone 42.9
    n-butanol 11.76
    acetonitrile 12.23
    DMF 52.41
    toluene 5.57
    isobutanol 7.9
    1,4-dioxane 55.74
    methyl acetate 30.24
    THF 171.61
    2-butanone 39.16
    n-pentanol 13.81
    sec-butanol 10.02
    n-hexane 1.25
    ethylene glycol 2.77
    NMP 19.78
    cyclohexane 0.69
    DMSO 35.59
    n-butyl acetate 20.77
    n-octanol 6.24
    chloroform 25.92
    n-propyl acetate 23.42
    acetic acid 14.84
    dichloromethane 27.26
    cyclohexanone 28.84
    propylene glycol 5.16
    isopropyl acetate 22.32
    DMAc 67.25
    2-ethoxyethanol 32.45
    isopentanol 11.42
    n-heptane 1.4
    ethyl formate 15.69
    1,2-dichloroethane 21.13
    n-hexanol 13.02
    2-methoxyethanol 36.35
    isobutyl acetate 22.0
    tetrachloromethane 1.98
    n-pentyl acetate 17.52
    transcutol 175.51
    n-heptanol 7.29
    ethylbenzene 8.03
    MIBK 21.73
    2-propoxyethanol 31.85
    tert-butanol 9.19
    MTBE 19.48
    2-butoxyethanol 19.2
    propionic acid 10.76
    o-xylene 3.7
    formic acid 4.16
    diethyl ether 29.38
    m-xylene 3.93
    p-xylene 8.97
    chlorobenzene 7.55
    dimethyl carbonate 20.62
    n-octane 0.93
    formamide 11.96
    cyclopentanone 54.44
    2-pentanone 31.0
    anisole 34.55
    cyclopentyl methyl ether 23.46
    gamma-butyrolactone 56.29
    1-methoxy-2-propanol 26.25
    pyridine 44.3
    3-pentanone 25.03
    furfural 39.93
    n-dodecane 0.94
    diethylene glycol 20.87
    diisopropyl ether 7.15
    tert-amyl alcohol 11.88
    acetylacetone 43.69
    n-hexadecane 1.06
    acetophenone 23.62
    methyl propionate 28.86
    isopentyl acetate 26.02
    trichloroethylene 45.56
    n-nonanol 7.67
    cyclohexanol 6.06
    benzyl alcohol 16.89
    2-ethylhexanol 10.32
    isooctanol 7.38
    dipropyl ether 21.97
    1,2-dichlorobenzene 8.44
    ethyl lactate 12.76
    propylene carbonate 28.77
    n-methylformamide 16.43
    2-pentanol 8.23
    n-pentane 0.66
    1-propoxy-2-propanol 21.18
    1-methoxy-2-propyl acetate 32.08
    2-(2-methoxypropoxy) propanol 37.53
    mesitylene 2.9
    ε-caprolactone 27.68
    p-cymene 5.45
    epichlorohydrin 75.57
    1,1,1-trichloroethane 11.12
    2-aminoethanol 7.64
    morpholine-4-carbaldehyde 40.28
    sulfolane 41.28
    2,2,4-trimethylpentane 1.04
    2-methyltetrahydrofuran 45.01
    n-hexyl acetate 21.57
    isooctane 0.7
    2-(2-butoxyethoxy)ethanol 46.74
    sec-butyl acetate 21.84
    tert-butyl acetate 24.9
    decalin 1.44
    glycerin 8.72
    diglyme 92.91
    acrylic acid 9.96
    isopropyl myristate 12.49
    n-butyric acid 17.55
    acetyl acetate 19.92
    di(2-ethylhexyl) phthalate 13.21
    ethyl propionate 26.21
    nitromethane 38.7
    1,2-diethoxyethane 55.23
    benzonitrile 10.64
    trioctyl phosphate 7.69
    1-bromopropane 10.42
    gamma-valerolactone 59.59
    n-decanol 6.53
    triethyl phosphate 14.21
    4-methyl-2-pentanol 7.89
    propionitrile 12.21
    vinylene carbonate 24.02
    1,1,2-trichlorotrifluoroethane 31.97
    DMS 27.06
    cumene 7.23
    2-octanol 5.16
    2-hexanone 27.17
    octyl acetate 13.73
    limonene 6.0
    1,2-dimethoxyethane 87.92
    ethyl orthosilicate 14.51
    tributyl phosphate 10.89
    diacetone alcohol 23.97
    N,N-dimethylaniline 21.25
    acrylonitrile 16.13
    aniline 9.76
    1,3-propanediol 11.08
    bromobenzene 6.79
    dibromomethane 13.12
    1,1,2,2-tetrachloroethane 32.56
    2-methyl-cyclohexyl acetate 20.34
    tetrabutyl urea 14.61
    diisobutyl methanol 8.14
    2-phenylethanol 16.45
    styrene 9.6
    dioctyl adipate 21.43
    dimethyl sulfate 22.41
    ethyl butyrate 22.97
    methyl lactate 12.69
    butyl lactate 13.41
    diethyl carbonate 18.13
    propanediol butyl ether 15.53
    triethyl orthoformate 20.17
    p-tert-butyltoluene 5.35
    methyl 4-tert-butylbenzoate 23.77
    morpholine 49.94
    tert-butylamine 5.67
    n-dodecanol 5.61
    dimethoxymethane 63.93
    ethylene carbonate 18.13
    cyrene 25.12
    2-ethoxyethyl acetate 35.47
    2-ethylhexyl acetate 19.9
    1,2,4-trichlorobenzene 11.76
    4-methylpyridine 20.83
    dibutyl ether 20.5
    2,6-dimethyl-4-heptanol 8.14
    DEF 28.22
    dimethyl isosorbide 54.93
    tetrachloroethylene 18.09
    eugenol 25.99
    triacetin 28.02
    span 80 23.27
    1,4-butanediol 5.32
    1,1-dichloroethane 10.9
    2-methyl-1-pentanol 15.83
    methyl formate 14.72
    2-methyl-1-butanol 11.09
    n-decane 1.42
    butyronitrile 12.29
    3,7-dimethyl-1-octanol 9.31
    1-chlorooctane 5.64
    1-chlorotetradecane 3.18
    n-nonane 1.16
    undecane 1.11
    tert-butylcyclohexane 1.72
    cyclooctane 0.4
    cyclopentanol 7.77
    tetrahydropyran 37.01
    tert-amyl methyl ether 18.77
    2,5,8-trioxanonane 70.18
    1-hexene 8.74
    2-isopropoxyethanol 24.07
    2,2,2-trifluoroethanol 5.01
    methyl butyrate 27.72

    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