Benzofuran-2-carboxylic acid

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  • Identifiers

    CAS number
    496-41-3

    Molecular formula
    C9H6O3

    SMILES
    C1=CC=C2C(=C1)C=C(O2)C(=O)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Phenolic 40.44%
    Honey 38.59%
    Balsamic 37.06%
    Odorless 36.23%
    Burnt 35.0%
    Sweet 30.45%
    Caramellic 27.99%
    Sour 27.34%
    Nutty 27.26%
    Powdery 26.87%

     

    Flavor
    Sweet 40.13%
    Balsam 38.81%
    Odorless 38.11%
    Nutty 37.6%
    Faint 34.95%
    Mild 33.38%
    Balsamic 32.62%
    Sour 32.46%
    Phenolic 30.0%
    Almond 28.96%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    5.53 (weak acid)

    Molecular weight
    162.14 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    338°C

    Flash point

    • 157.87 ˚C est.

  • Synonyms

    • Benzofuran-2-carboxylic acid
    • RefChem:85555
    • 496-41-3
    • Coumarilic acid
    • 1-Benzofuran-2-carboxylic acid
    • 2-BENZOFURANCARBOXYLIC ACID
    • Benzo[b]furan-2-carboxylic acid
    • Coumarone-2-carboxylic acid
    • 2-Carboxybenzofuran
    • MFCD00005848
    • Benzo(b)furan-2-carboxylic acid
    • CHEMBL84095
    • 7Z6NMG947L
    • NSC6165
    • NSC-6165
    • F3096-1740
    • NSC 6165
    • EINECS 207-818-9
    • benzofuran-2-carboxylicacid
    • BRN 0124204
    • UNII-7Z6NMG947L
    • AI3-03711
    • 4oyp
    • Maybridge1_002455
    • 2-benzofuranecarboxylic acid
    • Cambridge id 5102130
    • benzofuran 2-carboxylic acid
    • 2-Benzofuran carboxylic acid
    • COUMARILIC ACID [MI]
    • 5-18-06-00419 (Beilstein Handbook Reference)
    • DivK1c_001207
    • SCHEMBL155789
    • orb2567345
    • SCHEMBL3483126
    • SCHEMBL3483330
    • SCHEMBL5366245
    • 1-benzofurane-2-carboxylic acid
    • DTXSID2060090
    • SCHEMBL20562270
    • SCHEMBL29460209
    • HMS548H13
    • 1-Benzofuran-2-carboxylic acid #
    • SMSSF-0023783
    • ALBB-016356
    • BB_NC-01604
    • Benzofuran-2-carboxylic acid, 99%
    • BBL018112
    • BDBM50345230
    • SBB000137
    • STK293001
    • AKOS000103488
    • AB00533
    • CS-W004676
    • EBC-151106
    • FB05783
    • SDCCGMLS-0065938.P001
    • SS-6002
    • CDS1_000167
    • NCGC00324555-01
    • ST021134
    • SY005603
    • DB-022566
    • NS00031923
    • EN300-16967
    • O11693
    • AB01319519-02
    • Coumarilic acid; 1-Benzofuran-2-carboxylic acid
    • 496B413
    • AN-278/25047013
    • F019325
    • Q27269061
    • Z56839706
    • 496-41-3

  • Applications

    Benzofuran-2-carboxylic acid (CAS 496-41-3) is primarily used as an intermediate in the synthesis of pharmaceutical active ingredients and agrochemical agents. It also serves as a versatile building block for benzofuran-based heterocycles and related intermediates used in specialty chemicals. In addition, it may be employed in fragrance chemistry as a precursor to benzofuran-containing aroma compounds. It is used as a starting material for dyes and pigments chemistry, enabling the introduction of the benzofuran moiety into chromophoric structures. In polymer and coatings chemistry, it functions as a functionalized aryl carboxylic acid suitable for esterification to form polyesters, resins, or binder components for coatings and inks. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 367.58
    methanol 709.29
    isopropanol 224.17
    water 1.24
    ethyl acetate 144.89
    n-propanol 237.6
    acetone 249.67
    n-butanol 172.98
    acetonitrile 92.73
    DMF 665.19
    toluene 16.89
    isobutanol 111.64
    1,4-dioxane 45.03
    methyl acetate 125.26
    THF 184.54
    2-butanone 205.93
    n-pentanol 94.63
    sec-butanol 164.81
    n-hexane 1.43
    ethylene glycol 98.72
    NMP 176.87
    cyclohexane 1.86
    DMSO 435.61
    n-butyl acetate 38.08
    n-octanol 54.81
    chloroform 16.03
    n-propyl acetate 37.73
    acetic acid 63.97
    dichloromethane 48.41
    cyclohexanone 66.86
    propylene glycol 84.45
    isopropyl acetate 56.47
    DMAc 410.22
    2-ethoxyethanol 200.73
    isopentanol 114.39
    n-heptane 3.96
    ethyl formate 85.66
    1,2-dichloroethane 52.89
    n-hexanol 56.76
    2-methoxyethanol 436.2
    isobutyl acetate 13.34
    tetrachloromethane 2.66
    n-pentyl acetate 42.83
    transcutol 264.47
    n-heptanol 42.12
    ethylbenzene 15.19
    MIBK 55.03
    2-propoxyethanol 119.22
    tert-butanol 171.01
    MTBE 73.32
    2-butoxyethanol 90.12
    propionic acid 68.63
    o-xylene 19.57
    formic acid 67.56
    diethyl ether 104.83
    m-xylene 18.38
    p-xylene 13.82
    chlorobenzene 15.8
    dimethyl carbonate 65.47
    n-octane 3.27
    formamide 230.08
    cyclopentanone 120.13
    2-pentanone 154.75
    anisole 44.19
    cyclopentyl methyl ether 52.33
    gamma-butyrolactone 110.1
    1-methoxy-2-propanol 278.95
    pyridine 70.91
    3-pentanone 97.78
    furfural 83.98
    n-dodecane 4.33
    diethylene glycol 120.52
    diisopropyl ether 17.7
    tert-amyl alcohol 131.62
    acetylacetone 101.64
    n-hexadecane 4.58
    acetophenone 48.27
    methyl propionate 148.27
    isopentyl acetate 30.62
    trichloroethylene 53.8
    n-nonanol 50.88
    cyclohexanol 47.71
    benzyl alcohol 58.0
    2-ethylhexanol 29.48
    isooctanol 32.24
    dipropyl ether 31.16
    1,2-dichlorobenzene 17.56
    ethyl lactate 34.79
    propylene carbonate 45.46
    n-methylformamide 350.17
    2-pentanol 103.92
    n-pentane 3.51
    1-propoxy-2-propanol 80.67
    1-methoxy-2-propyl acetate 56.97
    2-(2-methoxypropoxy) propanol 89.13
    mesitylene 11.27
    ε-caprolactone 60.62
    p-cymene 15.23
    epichlorohydrin 132.97
    1,1,1-trichloroethane 15.41
    2-aminoethanol 165.93
    morpholine-4-carbaldehyde 136.52
    sulfolane 112.41
    2,2,4-trimethylpentane 2.45
    2-methyltetrahydrofuran 91.42
    n-hexyl acetate 57.93
    isooctane 1.74
    2-(2-butoxyethoxy)ethanol 132.68
    sec-butyl acetate 23.34
    tert-butyl acetate 44.39
    decalin 2.07
    glycerin 94.45
    diglyme 177.91
    acrylic acid 52.83
    isopropyl myristate 28.44
    n-butyric acid 83.78
    acetyl acetate 35.99
    di(2-ethylhexyl) phthalate 27.42
    ethyl propionate 44.77
    nitromethane 161.21
    1,2-diethoxyethane 76.5
    benzonitrile 37.6
    trioctyl phosphate 24.39
    1-bromopropane 35.61
    gamma-valerolactone 106.91
    n-decanol 42.68
    triethyl phosphate 16.47
    4-methyl-2-pentanol 40.39
    propionitrile 92.31
    vinylene carbonate 39.2
    1,1,2-trichlorotrifluoroethane 61.92
    DMS 36.93
    cumene 12.25
    2-octanol 36.64
    2-hexanone 50.12
    octyl acetate 41.55
    limonene 19.16
    1,2-dimethoxyethane 172.16
    ethyl orthosilicate 15.83
    tributyl phosphate 23.06
    diacetone alcohol 101.19
    N,N-dimethylaniline 41.34
    acrylonitrile 111.29
    aniline 37.16
    1,3-propanediol 203.46
    bromobenzene 12.68
    dibromomethane 24.82
    1,1,2,2-tetrachloroethane 37.71
    2-methyl-cyclohexyl acetate 21.72
    tetrabutyl urea 45.36
    diisobutyl methanol 20.28
    2-phenylethanol 43.74
    styrene 15.06
    dioctyl adipate 39.03
    dimethyl sulfate 74.68
    ethyl butyrate 30.69
    methyl lactate 84.18
    butyl lactate 38.56
    diethyl carbonate 19.57
    propanediol butyl ether 85.47
    triethyl orthoformate 20.32
    p-tert-butyltoluene 14.72
    methyl 4-tert-butylbenzoate 54.91
    morpholine 91.27
    tert-butylamine 67.27
    n-dodecanol 34.21
    dimethoxymethane 310.31
    ethylene carbonate 31.36
    cyrene 63.81
    2-ethoxyethyl acetate 63.16
    2-ethylhexyl acetate 21.56
    1,2,4-trichlorobenzene 20.29
    4-methylpyridine 62.61
    dibutyl ether 38.19
    2,6-dimethyl-4-heptanol 20.28
    DEF 159.21
    dimethyl isosorbide 87.49
    tetrachloroethylene 23.56
    eugenol 60.45
    triacetin 47.06
    span 80 58.11
    1,4-butanediol 81.15
    1,1-dichloroethane 35.79
    2-methyl-1-pentanol 67.87
    methyl formate 184.09
    2-methyl-1-butanol 107.35
    n-decane 5.76
    butyronitrile 79.11
    3,7-dimethyl-1-octanol 41.79
    1-chlorooctane 20.56
    1-chlorotetradecane 10.43
    n-nonane 4.9
    undecane 4.92
    tert-butylcyclohexane 2.08
    cyclooctane 1.25
    cyclopentanol 63.53
    tetrahydropyran 51.47
    tert-amyl methyl ether 64.72
    2,5,8-trioxanonane 144.61
    1-hexene 10.21
    2-isopropoxyethanol 99.79
    2,2,2-trifluoroethanol 24.92
    methyl butyrate 55.47

    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