3-Chlorophthalic anhydride

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  • Identifiers

    CAS number
    117-21-5

    Molecular formula
    C8H3ClO3

    SMILES
    C1=CC2=C(C(=C1)Cl)C(=O)OC2=O

    Safety labels

    Corrosive
    Corrosive

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Odorless 45.92%
    Sweet 44.06%
    Phenolic 39.69%
    Coumarinic 32.45%
    Nutty 30.23%
    Coconut 29.6%
    Bitter 27.8%
    Burnt 26.0%
    Hay 25.11%
    Powdery 24.82%

     

    Flavor
    Bitter 78.99%
    Odorless 30.3%
    Nitrile 20.38%
    Lovage 20.13%
    Fenugreek 19.45%
    Cedarleaf 19.43%
    Very strong 19.42%
    Indole 19.3%
    Seedy 19.08%
    Bread crust 19.08%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    7.06 (neutral)

    Molecular weight
    182.56 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    299°C

    Flash point

    • 175.07 ˚C est.

  • Synonyms

    • 3-Chlorophthalic anhydride
    • 117-21-5
    • 4-chloroisobenzofuran-1,3-dione
    • 4-chloro-2-benzofuran-1,3-dione
    • UNII-VO7NXT0137
    • Phthalic anhydride, 3-chloro-
    • VO7NXT0137
    • EINECS 204-179-8
    • NSC-122937
    • DTXSID10151653
    • EC 204-179-8
    • NSC 122937
    • RefChem:93531
    • DTXCID4074144
    • 204-179-8
    • InChI=1/C8H3ClO3/c9-5-3-1-2-4-6(5)8(11)12-7(4)10/h1-3
    • 3-chlorophthalic acid anhydride
    • 1,3-Isobenzofurandione, 4-chloro-
    • MFCD00023107
    • 4-chloro-1,3-dihydro-2-benzofuran-1,3-dione
    • 3-Chlorophthalic anhydride, tech grade
    • 1,3-Isobenzofurandione, chloro-
    • NSC122937
    • chlorophthalic anhydride
    • 3-chloro-phthalic anhydride
    • SCHEMBL261766
    • SCHEMBL29351267
    • 4-Chloro-isobenzofuran-1,3-dione
    • 4-chloranyl-2-benzofuran-1,3-dione
    • AKOS002687652
    • FS-1337
    • SY001001
    • DB-041355
    • C3489
    • CS-0108687
    • NS00009364
    • EN300-120942
    • A840202
    • F013484
    • Q4634121
    • 3-Chlorophthalic acid anhydride 100 microg/mL in Acetonitrile
    • 117-21-5

  • Applications

    3-Chlorophthalic anhydride (CAS 117-21-5) is primarily used as an organic intermediate in the synthesis of specialty polymers and pigmentary materials. It is commonly evaluated as a building block for dye and pigment production, where the chlorine substituent enables subsequent functionalization. In resin and coating chemistry, it serves as a reactive intermediate for the preparation of polyesters and polyimide-type resins, enabling halogen functionality that can influence adhesion, thermal stability, and curing behavior. It can be used to prepare crosslinkable resins and adhesive formulations, where the anhydride group reacts with amines or alcohols to form imide or ester linkages. Additionally, downstream applications include synthesis of specialty additives for coatings and inks, with use driven by formulation needs and subject to local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 152.91
    methanol 304.21
    isopropanol 93.5
    water 0.22
    ethyl acetate 279.58
    n-propanol 104.6
    acetone 503.05
    n-butanol 101.21
    acetonitrile 367.48
    DMF 1481.67
    toluene 41.17
    isobutanol 60.56
    1,4-dioxane 567.99
    methyl acetate 317.56
    THF 883.1
    2-butanone 295.69
    n-pentanol 82.65
    sec-butanol 88.82
    n-hexane 2.55
    ethylene glycol 83.99
    NMP 543.08
    cyclohexane 1.48
    DMSO 1000.92
    n-butyl acetate 121.82
    n-octanol 95.21
    chloroform 98.87
    n-propyl acetate 142.84
    acetic acid 78.76
    dichloromethane 127.91
    cyclohexanone 208.87
    propylene glycol 61.12
    isopropyl acetate 156.54
    DMAc 648.17
    2-ethoxyethanol 392.8
    isopentanol 87.31
    n-heptane 4.02
    ethyl formate 202.73
    1,2-dichloroethane 166.35
    n-hexanol 83.85
    2-methoxyethanol 954.6
    isobutyl acetate 61.38
    tetrachloromethane 10.89
    n-pentyl acetate 116.3
    transcutol 1379.69
    n-heptanol 57.78
    ethylbenzene 37.44
    MIBK 163.06
    2-propoxyethanol 396.71
    tert-butanol 127.67
    MTBE 102.91
    2-butoxyethanol 186.45
    propionic acid 69.06
    o-xylene 33.96
    formic acid 76.3
    diethyl ether 185.18
    m-xylene 41.51
    p-xylene 35.52
    chlorobenzene 64.2
    dimethyl carbonate 265.32
    n-octane 3.84
    formamide 293.85
    cyclopentanone 396.17
    2-pentanone 302.74
    anisole 186.87
    cyclopentyl methyl ether 223.94
    gamma-butyrolactone 444.33
    1-methoxy-2-propanol 584.59
    pyridine 205.32
    3-pentanone 176.8
    furfural 401.65
    n-dodecane 7.26
    diethylene glycol 416.66
    diisopropyl ether 43.34
    tert-amyl alcohol 101.93
    acetylacetone 455.7
    n-hexadecane 8.52
    acetophenone 147.76
    methyl propionate 297.26
    isopentyl acetate 90.83
    trichloroethylene 233.73
    n-nonanol 92.45
    cyclohexanol 60.18
    benzyl alcohol 116.03
    2-ethylhexanol 52.23
    isooctanol 45.58
    dipropyl ether 81.4
    1,2-dichlorobenzene 73.74
    ethyl lactate 122.65
    propylene carbonate 180.27
    n-methylformamide 613.41
    2-pentanol 80.1
    n-pentane 2.42
    1-propoxy-2-propanol 230.78
    1-methoxy-2-propyl acetate 225.22
    2-(2-methoxypropoxy) propanol 262.79
    mesitylene 28.06
    ε-caprolactone 188.52
    p-cymene 29.55
    epichlorohydrin 649.27
    1,1,1-trichloroethane 82.29
    2-aminoethanol 114.18
    morpholine-4-carbaldehyde 757.58
    sulfolane 437.88
    2,2,4-trimethylpentane 2.53
    2-methyltetrahydrofuran 301.97
    n-hexyl acetate 189.94
    isooctane 2.85
    2-(2-butoxyethoxy)ethanol 420.8
    sec-butyl acetate 91.06
    tert-butyl acetate 165.39
    decalin 4.62
    glycerin 139.32
    diglyme 681.11
    acrylic acid 72.92
    isopropyl myristate 90.06
    n-butyric acid 103.26
    acetyl acetate 152.54
    di(2-ethylhexyl) phthalate 63.87
    ethyl propionate 172.31
    nitromethane 666.31
    1,2-diethoxyethane 319.74
    benzonitrile 130.72
    trioctyl phosphate 57.93
    1-bromopropane 63.51
    gamma-valerolactone 553.83
    n-decanol 76.29
    triethyl phosphate 60.62
    4-methyl-2-pentanol 53.52
    propionitrile 184.3
    vinylene carbonate 164.59
    1,1,2-trichlorotrifluoroethane 261.07
    DMS 200.45
    cumene 25.51
    2-octanol 57.69
    2-hexanone 165.77
    octyl acetate 115.9
    limonene 36.05
    1,2-dimethoxyethane 689.28
    ethyl orthosilicate 51.19
    tributyl phosphate 71.61
    diacetone alcohol 265.22
    N,N-dimethylaniline 116.41
    acrylonitrile 319.02
    aniline 83.2
    1,3-propanediol 198.34
    bromobenzene 60.75
    dibromomethane 70.89
    1,1,2,2-tetrachloroethane 178.0
    2-methyl-cyclohexyl acetate 67.12
    tetrabutyl urea 120.61
    diisobutyl methanol 40.4
    2-phenylethanol 119.96
    styrene 46.66
    dioctyl adipate 100.08
    dimethyl sulfate 359.44
    ethyl butyrate 103.71
    methyl lactate 240.49
    butyl lactate 114.7
    diethyl carbonate 72.92
    propanediol butyl ether 247.96
    triethyl orthoformate 74.32
    p-tert-butyltoluene 31.76
    methyl 4-tert-butylbenzoate 140.51
    morpholine 571.97
    tert-butylamine 49.98
    n-dodecanol 61.34
    dimethoxymethane 1043.23
    ethylene carbonate 136.43
    cyrene 172.17
    2-ethoxyethyl acetate 215.35
    2-ethylhexyl acetate 69.2
    1,2,4-trichlorobenzene 83.27
    4-methylpyridine 204.55
    dibutyl ether 112.24
    2,6-dimethyl-4-heptanol 40.4
    DEF 396.6
    dimethyl isosorbide 382.15
    tetrachloroethylene 94.27
    eugenol 193.22
    triacetin 164.23
    span 80 158.3
    1,4-butanediol 82.44
    1,1-dichloroethane 97.38
    2-methyl-1-pentanol 69.63
    methyl formate 536.44
    2-methyl-1-butanol 72.85
    n-decane 9.16
    butyronitrile 169.35
    3,7-dimethyl-1-octanol 85.06
    1-chlorooctane 48.34
    1-chlorotetradecane 26.64
    n-nonane 7.18
    undecane 8.14
    tert-butylcyclohexane 4.48
    cyclooctane 1.46
    cyclopentanol 92.17
    tetrahydropyran 192.6
    tert-amyl methyl ether 105.53
    2,5,8-trioxanonane 487.22
    1-hexene 18.71
    2-isopropoxyethanol 213.48
    2,2,2-trifluoroethanol 59.54
    methyl butyrate 196.91

    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