5-Chloro-o-anisic acid

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  • Identifiers

    CAS number
    3438-16-2

    Molecular formula
    C8H7ClO3

    SMILES
    COC1=C(C=C(C=C1)Cl)C(=O)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Phenolic 47.25%
    Sweet 44.53%
    Floral 39.51%
    Odorless 39.27%
    Vanilla 34.64%
    Animal 33.83%
    Powdery 32.54%
    Balsamic 31.0%
    Aromatic 30.09%
    Grape 30.03%

     

    Flavor
    Odorless 42.52%
    Mild 41.14%
    Phenolic 40.63%
    Sweet 33.33%
    Powdery 31.0%
    Faint 30.76%
    Bitter 27.92%
    Nutty 24.39%
    Fruity 23.99%
    Wintergreen 23.4%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    6.23 (neutral)

    Molecular weight
    186.59 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    326°C

    Flash point

    • 146.65 ˚C est.

  • Synonyms

    • 5-Chloro-2-methoxybenzoic acid
    • 3438-16-2
    • 5-Chloro-o-anisic acid
    • EINECS 222-343-7
    • DTXSID80187949
    • RefChem:534942
    • DTXCID90110440
    • 222-343-7
    • MFCD00017546
    • 5-Chloro-2-methoxy-benzoic acid
    • Benzoic acid, 5-chloro-2-methoxy-
    • 5-Chloro-2-methoxybenzoicacid
    • 2-Methoxy-5-chlorobenzoic Acid
    • 5-Chloro-2-methoxy-benzoicAcid-13C,d3
    • 5-CHLORO-2-ANISIC ACID
    • Glibenclamide Impurity 7
    • 5-Chloro-methoxybenzoic acid
    • SCHEMBL48961
    • orb2695759
    • SCHEMBL6542484
    • SCHEMBL30100412
    • 5-chloro-2-(methyloxy)benzoic acid
    • CK2307
    • SBB063166
    • STL164312
    • AKOS000112227
    • 5-Chloro-2-methoxybenzoic acid, 99%
    • CS-W016879
    • EBC-152313
    • FC36354
    • FS-3182
    • AC-23552
    • SY013488
    • DB-011445
    • NS00029650
    • ST45028564
    • EN300-20735
    • F078995
    • F0211-0007
    • Z104480402
    • InChI=1/C8H7ClO3/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4H,1H3,(H,10,11
    • 3438-16-2

  • Applications

    5-Chloro-o-anisic acid (CAS 3438-16-2) is used primarily as an organic intermediate in the synthesis of pharmaceutical and agrochemical compounds, enabling construction of chloro-substituted anisyl benzoate motifs in drug and crop-protection chemistries; it also serves as a fragrance/odorant intermediate in perfumery, where the anisyl framework can be elaborated into aroma compounds with modified scent profiles; in coatings, inks and plastics it is employed as a building block for dye and specialty resin formulations, contributing to functionalized benzoic acid derivatives used in formulation chemistry; it is used in synthetic organic chemistry as a versatile starting material for ligand and heterocycle synthesis, and in research and development as a versatile building block for exploring new routes; subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 134.85
    methanol 151.05
    isopropanol 111.17
    water 2.69
    ethyl acetate 114.14
    n-propanol 94.38
    acetone 230.64
    n-butanol 81.78
    acetonitrile 86.22
    DMF 675.4
    toluene 45.73
    isobutanol 64.29
    1,4-dioxane 248.09
    methyl acetate 120.85
    THF 621.39
    2-butanone 136.12
    n-pentanol 70.37
    sec-butanol 83.24
    n-hexane 5.45
    ethylene glycol 101.25
    NMP 277.5
    cyclohexane 5.49
    DMSO 534.02
    n-butyl acetate 60.41
    n-octanol 44.71
    chloroform 108.3
    n-propyl acetate 73.27
    acetic acid 79.31
    dichloromethane 134.58
    cyclohexanone 115.21
    propylene glycol 50.23
    isopropyl acetate 72.46
    DMAc 439.95
    2-ethoxyethanol 186.85
    isopentanol 76.76
    n-heptane 8.94
    ethyl formate 80.6
    1,2-dichloroethane 122.77
    n-hexanol 71.38
    2-methoxyethanol 323.03
    isobutyl acetate 46.24
    tetrachloromethane 28.68
    n-pentyl acetate 42.23
    transcutol 190.72
    n-heptanol 44.22
    ethylbenzene 33.61
    MIBK 84.93
    2-propoxyethanol 166.08
    tert-butanol 207.83
    MTBE 126.7
    2-butoxyethanol 85.32
    propionic acid 56.2
    o-xylene 42.71
    formic acid 77.36
    diethyl ether 122.21
    m-xylene 44.44
    p-xylene 39.7
    chlorobenzene 44.95
    dimethyl carbonate 114.32
    n-octane 4.91
    formamide 162.76
    cyclopentanone 212.87
    2-pentanone 120.72
    anisole 109.54
    cyclopentyl methyl ether 146.03
    gamma-butyrolactone 198.44
    1-methoxy-2-propanol 217.4
    pyridine 90.66
    3-pentanone 94.22
    furfural 163.9
    n-dodecane 5.36
    diethylene glycol 181.46
    diisopropyl ether 41.08
    tert-amyl alcohol 127.45
    acetylacetone 161.9
    n-hexadecane 6.05
    acetophenone 84.51
    methyl propionate 122.32
    isopentyl acetate 58.09
    trichloroethylene 158.04
    n-nonanol 41.33
    cyclohexanol 68.27
    benzyl alcohol 72.39
    2-ethylhexanol 45.84
    isooctanol 37.01
    dipropyl ether 60.99
    1,2-dichlorobenzene 47.98
    ethyl lactate 55.78
    propylene carbonate 94.23
    n-methylformamide 198.13
    2-pentanol 64.35
    n-pentane 5.54
    1-propoxy-2-propanol 98.64
    1-methoxy-2-propyl acetate 89.22
    2-(2-methoxypropoxy) propanol 89.63
    mesitylene 31.93
    ε-caprolactone 91.29
    p-cymene 28.35
    epichlorohydrin 247.95
    1,1,1-trichloroethane 97.4
    2-aminoethanol 97.77
    morpholine-4-carbaldehyde 266.96
    sulfolane 255.73
    2,2,4-trimethylpentane 6.67
    2-methyltetrahydrofuran 205.33
    n-hexyl acetate 58.49
    isooctane 6.02
    2-(2-butoxyethoxy)ethanol 107.21
    sec-butyl acetate 52.55
    tert-butyl acetate 100.89
    decalin 8.5
    glycerin 99.61
    diglyme 191.86
    acrylic acid 57.51
    isopropyl myristate 35.25
    n-butyric acid 71.63
    acetyl acetate 76.71
    di(2-ethylhexyl) phthalate 34.14
    ethyl propionate 73.95
    nitromethane 197.64
    1,2-diethoxyethane 78.12
    benzonitrile 58.95
    trioctyl phosphate 29.17
    1-bromopropane 64.62
    gamma-valerolactone 199.56
    n-decanol 33.57
    triethyl phosphate 45.93
    4-methyl-2-pentanol 47.71
    propionitrile 69.57
    vinylene carbonate 84.86
    1,1,2-trichlorotrifluoroethane 161.57
    DMS 60.67
    cumene 27.37
    2-octanol 33.0
    2-hexanone 80.4
    octyl acetate 42.03
    limonene 37.53
    1,2-dimethoxyethane 281.42
    ethyl orthosilicate 43.1
    tributyl phosphate 31.1
    diacetone alcohol 140.69
    N,N-dimethylaniline 84.23
    acrylonitrile 85.64
    aniline 68.5
    1,3-propanediol 123.16
    bromobenzene 42.89
    dibromomethane 86.56
    1,1,2,2-tetrachloroethane 131.02
    2-methyl-cyclohexyl acetate 52.26
    tetrabutyl urea 50.45
    diisobutyl methanol 36.46
    2-phenylethanol 70.03
    styrene 37.8
    dioctyl adipate 45.9
    dimethyl sulfate 197.79
    ethyl butyrate 60.47
    methyl lactate 87.33
    butyl lactate 40.41
    diethyl carbonate 49.23
    propanediol butyl ether 68.02
    triethyl orthoformate 49.27
    p-tert-butyltoluene 31.34
    methyl 4-tert-butylbenzoate 79.27
    morpholine 259.43
    tert-butylamine 98.56
    n-dodecanol 27.69
    dimethoxymethane 415.84
    ethylene carbonate 71.38
    cyrene 101.29
    2-ethoxyethyl acetate 62.34
    2-ethylhexyl acetate 45.16
    1,2,4-trichlorobenzene 58.51
    4-methylpyridine 102.75
    dibutyl ether 40.85
    2,6-dimethyl-4-heptanol 36.46
    DEF 162.41
    dimethyl isosorbide 144.92
    tetrachloroethylene 90.02
    eugenol 82.22
    triacetin 62.02
    span 80 62.09
    1,4-butanediol 63.67
    1,1-dichloroethane 95.17
    2-methyl-1-pentanol 63.38
    methyl formate 175.04
    2-methyl-1-butanol 65.54
    n-decane 7.65
    butyronitrile 69.23
    3,7-dimethyl-1-octanol 43.01
    1-chlorooctane 28.92
    1-chlorotetradecane 15.43
    n-nonane 6.85
    undecane 6.3
    tert-butylcyclohexane 9.45
    cyclooctane 3.74
    cyclopentanol 93.91
    tetrahydropyran 149.99
    tert-amyl methyl ether 98.23
    2,5,8-trioxanonane 153.89
    1-hexene 26.18
    2-isopropoxyethanol 119.73
    2,2,2-trifluoroethanol 64.65
    methyl butyrate 85.98

    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