2-(3,5-Dihydroxyphenyl)-1-benzofuran-5,6-diol

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  • Identifiers

    CAS number
    156098-99-6

    Molecular formula
    C14H10O5

    SMILES
    C1=C(C=C(C=C1O)O)C2=CC3=CC(=C(C=C3O2)O)O

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 62.82%
    Odorless 54.04%
    Burnt 38.72%
    Smoky 27.71%
    Medicinal 25.9%
    Spicy 21.07%
    Meaty 20.15%
    Savory 19.89%
    Animal 18.6%
    Balsamic 17.44%

     

    Flavor
    Bitter 92.84%
    Odorless 23.53%
    Sweet-like 21.62%
    Very strong 20.86%
    Indole 20.59%
    Eugenol 20.28%
    Cedarleaf 20.23%
    Flat 20.07%
    Bland 20.05%
    Rotten 20.0%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    10.42 (weak base)

    Molecular weight
    258.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    639°C

    Flash point

    • 250.08 ˚C est.

  • Synonyms

    • CHEMBL3422850
    • Alfafuran
    • 156098-99-6
    • 2-(3,5-DIHYDROXYPHENYL)-1-BENZOFURAN-5,6-DIOL
    • SCHEMBL29216611
    • SCHEMBL30879576
    • DTXSID301268597
    • BDBM50083072
    • 2-(3,5-Dihydroxyphenyl)-5,6-benzofurandiol
    • 2-(3',5'-dihydroxyphenyl)-5,6-dihydroxybenzofuran
    • 2-(3,5-Dihydroxyphenyl)-5,6-benzofurandiol, 9CI
    • 156098-99-6

  • Applications

    2-(3,5-Dihydroxyphenyl)-1-benzofuran-5,6-diol (CAS 156098-99-6) is commonly used as a synthetic intermediate for pharmaceutical and polymer chemistries; its polyphenolic benzofuran scaffold supports applications as an antioxidant and stabilizer in polymers and coatings; it may serve as a fragrance intermediate or aroma-chemistry building block in perfumery; in cosmetics/personal care it is evaluated as an antioxidant or functional ingredient; in adhesives and inks it can act as a stabilizing additive or formulation component.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.94
    methanol 2.29
    isopropanol 1.81
    water 0.05
    ethyl acetate 0.78
    n-propanol 2.59
    acetone 0.11
    n-butanol 2.84
    acetonitrile 0.15
    DMF 10.04
    toluene 0.01
    isobutanol 1.13
    1,4-dioxane 1.36
    methyl acetate 1.13
    THF 9.91
    2-butanone 1.61
    n-pentanol 1.0
    sec-butanol 4.83
    n-hexane 0.0
    ethylene glycol 7.36
    NMP 6.44
    cyclohexane 0.0
    DMSO 22.27
    n-butyl acetate 1.16
    n-octanol 0.7
    chloroform 0.0
    n-propyl acetate 0.83
    acetic acid 2.53
    dichloromethane 0.0
    cyclohexanone 0.67
    propylene glycol 10.97
    isopropyl acetate 0.88
    DMAc 36.12
    2-ethoxyethanol 31.56
    isopentanol 2.86
    n-heptane 0.0
    ethyl formate 0.75
    1,2-dichloroethane 0.0
    n-hexanol 0.9
    2-methoxyethanol 72.75
    isobutyl acetate 0.27
    tetrachloromethane 0.0
    n-pentyl acetate 0.86
    transcutol 30.93
    n-heptanol 0.93
    ethylbenzene 0.01
    MIBK 0.79
    2-propoxyethanol 22.34
    tert-butanol 3.26
    MTBE 1.01
    2-butoxyethanol 9.66
    propionic acid 3.01
    o-xylene 0.02
    formic acid 5.3
    diethyl ether 0.19
    m-xylene 0.01
    p-xylene 0.01
    chlorobenzene 0.0
    dimethyl carbonate 1.29
    n-octane 0.0
    formamide 14.64
    cyclopentanone 2.0
    2-pentanone 0.64
    anisole 0.43
    cyclopentyl methyl ether 0.52
    gamma-butyrolactone 4.64
    1-methoxy-2-propanol 46.77
    pyridine 0.29
    3-pentanone 0.35
    furfural 3.2
    n-dodecane 0.0
    diethylene glycol 28.74
    diisopropyl ether 0.08
    tert-amyl alcohol 7.1
    acetylacetone 1.25
    n-hexadecane 0.01
    acetophenone 0.62
    methyl propionate 1.52
    isopentyl acetate 1.34
    trichloroethylene 0.0
    n-nonanol 0.87
    cyclohexanol 0.8
    benzyl alcohol 0.69
    2-ethylhexanol 0.55
    isooctanol 0.78
    dipropyl ether 0.48
    1,2-dichlorobenzene 0.01
    ethyl lactate 4.59
    propylene carbonate 1.51
    n-methylformamide 5.12
    2-pentanol 1.51
    n-pentane 0.0
    1-propoxy-2-propanol 14.31
    1-methoxy-2-propyl acetate 5.7
    2-(2-methoxypropoxy) propanol 15.47
    mesitylene 0.01
    ε-caprolactone 2.63
    p-cymene 0.05
    epichlorohydrin 1.49
    1,1,1-trichloroethane 0.0
    2-aminoethanol 13.72
    morpholine-4-carbaldehyde 14.52
    sulfolane 9.79
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 2.4
    n-hexyl acetate 1.25
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 16.96
    sec-butyl acetate 0.95
    tert-butyl acetate 2.13
    decalin 0.0
    glycerin 39.02
    diglyme 23.52
    acrylic acid 2.7
    isopropyl myristate 0.76
    n-butyric acid 3.3
    acetyl acetate 0.31
    di(2-ethylhexyl) phthalate 1.13
    ethyl propionate 1.38
    nitromethane 4.81
    1,2-diethoxyethane 2.26
    benzonitrile 0.13
    trioctyl phosphate 0.86
    1-bromopropane 0.0
    gamma-valerolactone 10.27
    n-decanol 0.63
    triethyl phosphate 1.46
    4-methyl-2-pentanol 0.95
    propionitrile 0.34
    vinylene carbonate 0.69
    1,1,2-trichlorotrifluoroethane 5.86
    DMS 1.43
    cumene 0.02
    2-octanol 0.61
    2-hexanone 0.65
    octyl acetate 1.03
    limonene 0.07
    1,2-dimethoxyethane 22.92
    ethyl orthosilicate 1.45
    tributyl phosphate 1.05
    diacetone alcohol 13.17
    N,N-dimethylaniline 0.36
    acrylonitrile 0.52
    aniline 0.14
    1,3-propanediol 25.34
    bromobenzene 0.0
    dibromomethane 0.0
    1,1,2,2-tetrachloroethane 0.01
    2-methyl-cyclohexyl acetate 1.02
    tetrabutyl urea 1.83
    diisobutyl methanol 0.53
    2-phenylethanol 0.86
    styrene 0.01
    dioctyl adipate 1.64
    dimethyl sulfate 3.46
    ethyl butyrate 1.47
    methyl lactate 10.66
    butyl lactate 3.19
    diethyl carbonate 1.08
    propanediol butyl ether 9.13
    triethyl orthoformate 2.27
    p-tert-butyltoluene 0.07
    methyl 4-tert-butylbenzoate 2.75
    morpholine 5.98
    tert-butylamine 0.47
    n-dodecanol 0.44
    dimethoxymethane 5.88
    ethylene carbonate 0.57
    cyrene 9.72
    2-ethoxyethyl acetate 2.45
    2-ethylhexyl acetate 0.73
    1,2,4-trichlorobenzene 0.02
    4-methylpyridine 0.18
    dibutyl ether 0.48
    2,6-dimethyl-4-heptanol 0.53
    DEF 3.31
    dimethyl isosorbide 14.78
    tetrachloroethylene 0.01
    eugenol 4.75
    triacetin 2.78
    span 80 6.62
    1,4-butanediol 4.64
    1,1-dichloroethane 0.0
    2-methyl-1-pentanol 1.48
    methyl formate 1.65
    2-methyl-1-butanol 3.31
    n-decane 0.01
    butyronitrile 0.3
    3,7-dimethyl-1-octanol 0.83
    1-chlorooctane 0.03
    1-chlorotetradecane 0.02
    n-nonane 0.0
    undecane 0.01
    tert-butylcyclohexane 0.0
    cyclooctane 0.0
    cyclopentanol 1.46
    tetrahydropyran 0.37
    tert-amyl methyl ether 2.06
    2,5,8-trioxanonane 20.68
    1-hexene 0.01
    2-isopropoxyethanol 11.86
    2,2,2-trifluoroethanol 1.39
    methyl butyrate 1.77

    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