3-Chloropropionic acid

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  • Identifiers

    CAS number
    107-94-8

    Molecular formula
    C3H5ClO2

    SMILES
    C(CCl)C(=O)O

    Safety labels

    Corrosive
    Corrosive

    Irritant
    Irritant

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Cheesy 55.88%
    Sour 49.99%
    Odorless 43.51%
    Fruity 37.73%
    Sharp 29.42%
    Dairy 28.57%
    Sweaty 28.51%
    Milky 27.38%
    Pungent 27.22%
    Meaty 26.96%

     

    Flavor
    Odorless 69.38%
    Sour 42.02%
    Acidic 33.87%
    Mild 27.67%
    Sweat 26.23%
    Rancid 25.44%
    Cheese 24.59%
    Yeast 22.84%
    Pungent 22.74%
    Soy 22.15%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.4

    pKa est.
    6.99 (neutral)

    Molecular weight
    108.52 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Melting point expt.

    • 106 °F (USCG, 1999)
    • 41 °C

    Boiling point

    • 392 °F at 760 mmHg (USCG, 1999)
    • 200 °C

    Flash point

    • 94.93 ˚C est.
    • greater than 230 °F (USCG, 1999)
    • Flash point > 110 °C

    Solubility expt.

    • FREELY SOL IN WATER, ALC, CHLOROFORM
    • MISCIBLE WITH ETHER

  • Synonyms

    • 3-CHLOROPROPIONIC ACID
    • 3-Chloropropanoic acid
    • 107-94-8
    • Propanoic acid, 3-chloro-
    • Propionic acid, 3-chloro-
    • beta-Chloropropionic acid
    • 3-Chloropropanic acid
    • .beta.-Chloropropionic acid
    • beta-Monochloropropionic acid
    • 3-chloro-propionic acid
    • HSDB 2053
    • NSC 174
    • EINECS 203-534-4
    • BRN 1098495
    • CCRIS 9440
    • R5J180FN9Z
    • DTXSID5021546
    • AI3-22338
    • NSC-174
    • DTXCID701546
    • .beta.-Monochloropropionic acid
    • EC 203-534-4
    • 3-CHLOROPROPIONIC ACID [HSDB]
    • .BETA.-CHLOROPROPIONIC ACID [MI]
    • WLN: QV2G
    • UNII-R5J180FN9Z
    • 3-chloropropionate
    • R-Chloropropionate
    • 3chloropropanoic acid
    • 3-monochloropropionate
    • betaChloropropionic acid
    • chloromethyl acetic acid
    • Propanoic acid, 3chloro
    • Propionic acid, 3chloro
    • betaMonochloropropionic acid
    • UMB66
    • SCHEMBL139248
    • 3-Chloropropionic acid, 98%
    • NSC174
    • CHEMBL1990700
    • NSC2183
    • NSC-2183
    • Tox21_201185
    • BBL012215
    • MFCD00002764
    • STL163556
    • AKOS005287338
    • FC34154
    • NCGC00248950-01
    • NCGC00258737-01
    • AC-16131
    • CAS-107-94-8
    • NCI60_001817
    • VS-03236
    • CS-0165952
    • NS00007507
    • EN300-24953
    • Q223070
    • 3-chloropropanoic acid? (Brexpiprazole Impurity pound(c)
    • F2191-0212
    • Z203045320
    • 203-534-4

  • Applications

    3-Chloropropionic acid (CAS 107-94-8) is primarily used as a synthetic intermediate across several industries. In pharmaceuticals it enables the preparation of amino-functional intermediates and related derivatives (for example via amination to give beta-alanine‑type structures). In fragrance and flavor chemistry it serves as a precursor to 3-chloropropyl-containing odorants and for subsequent functionalization. In polymers and coatings it is used to introduce chloropropyl functionality into polymers and resins, enabling crosslinking or further modification. In agrochemical synthesis it is evaluated as an intermediate for more complex agrochemicals. These applications are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 163.41
    methanol 261.5
    isopropanol 116.26
    water 522.04
    ethyl acetate 24.07
    n-propanol 103.76
    acetone 133.66
    n-butanol 78.12
    acetonitrile 62.61
    DMF 548.1
    toluene 5.2
    isobutanol 74.62
    1,4-dioxane 92.39
    methyl acetate 39.76
    THF 119.86
    2-butanone 51.69
    n-pentanol 65.32
    sec-butanol 72.83
    n-hexane 6.02
    ethylene glycol 169.29
    NMP 364.06
    cyclohexane 3.98
    DMSO 357.07
    n-butyl acetate 23.66
    n-octanol 34.85
    chloroform 15.09
    n-propyl acetate 30.1
    acetic acid 233.2
    dichloromethane 21.08
    cyclohexanone 73.02
    propylene glycol 119.61
    isopropyl acetate 20.22
    DMAc 352.42
    2-ethoxyethanol 152.09
    isopentanol 65.42
    n-heptane 4.62
    ethyl formate 54.04
    1,2-dichloroethane 21.6
    n-hexanol 39.52
    2-methoxyethanol 226.91
    isobutyl acetate 19.76
    tetrachloromethane 4.75
    n-pentyl acetate 28.23
    transcutol 251.72
    n-heptanol 30.11
    ethylbenzene 6.69
    MIBK 32.01
    2-propoxyethanol 95.48
    tert-butanol 137.51
    MTBE 39.74
    2-butoxyethanol 77.13
    propionic acid 100.4
    o-xylene 10.26
    formic acid 272.39
    diethyl ether 25.86
    m-xylene 8.35
    p-xylene 10.94
    chlorobenzene 7.58
    dimethyl carbonate 30.13
    n-octane 2.49
    formamide 293.91
    cyclopentanone 102.44
    2-pentanone 42.22
    anisole 28.13
    cyclopentyl methyl ether 42.71
    gamma-butyrolactone 121.18
    1-methoxy-2-propanol 142.56
    pyridine 33.21
    3-pentanone 27.44
    furfural 130.78
    n-dodecane 2.39
    diethylene glycol 125.88
    diisopropyl ether 11.29
    tert-amyl alcohol 94.42
    acetylacetone 58.44
    n-hexadecane 2.49
    acetophenone 39.14
    methyl propionate 33.43
    isopentyl acetate 23.55
    trichloroethylene 28.14
    n-nonanol 29.99
    cyclohexanol 49.87
    benzyl alcohol 38.53
    2-ethylhexanol 22.96
    isooctanol 27.3
    dipropyl ether 20.28
    1,2-dichlorobenzene 11.49
    ethyl lactate 34.2
    propylene carbonate 57.14
    n-methylformamide 229.99
    2-pentanol 43.78
    n-pentane 5.35
    1-propoxy-2-propanol 61.8
    1-methoxy-2-propyl acetate 33.52
    2-(2-methoxypropoxy) propanol 82.14
    mesitylene 9.06
    ε-caprolactone 66.79
    p-cymene 8.89
    epichlorohydrin 74.79
    1,1,1-trichloroethane 12.19
    2-aminoethanol 196.68
    morpholine-4-carbaldehyde 265.38
    sulfolane 193.69
    2,2,4-trimethylpentane 3.96
    2-methyltetrahydrofuran 62.35
    n-hexyl acetate 37.88
    isooctane 3.26
    2-(2-butoxyethoxy)ethanol 109.39
    sec-butyl acetate 17.95
    tert-butyl acetate 28.68
    decalin 3.73
    glycerin 183.57
    diglyme 163.23
    acrylic acid 116.7
    isopropyl myristate 17.78
    n-butyric acid 70.81
    acetyl acetate 20.64
    di(2-ethylhexyl) phthalate 27.24
    ethyl propionate 23.33
    nitromethane 234.9
    1,2-diethoxyethane 46.71
    benzonitrile 26.6
    trioctyl phosphate 21.17
    1-bromopropane 10.69
    gamma-valerolactone 162.29
    n-decanol 23.33
    triethyl phosphate 18.34
    4-methyl-2-pentanol 30.83
    propionitrile 35.67
    vinylene carbonate 55.82
    1,1,2-trichlorotrifluoroethane 100.04
    DMS 31.29
    cumene 9.04
    2-octanol 23.29
    2-hexanone 39.29
    octyl acetate 24.66
    limonene 12.46
    1,2-dimethoxyethane 171.4
    ethyl orthosilicate 17.45
    tributyl phosphate 23.53
    diacetone alcohol 69.54
    N,N-dimethylaniline 36.54
    acrylonitrile 50.27
    aniline 21.71
    1,3-propanediol 162.61
    bromobenzene 5.05
    dibromomethane 12.96
    1,1,2,2-tetrachloroethane 27.57
    2-methyl-cyclohexyl acetate 26.23
    tetrabutyl urea 40.86
    diisobutyl methanol 16.75
    2-phenylethanol 29.31
    styrene 7.34
    dioctyl adipate 32.98
    dimethyl sulfate 73.06
    ethyl butyrate 22.21
    methyl lactate 51.39
    butyl lactate 39.5
    diethyl carbonate 16.96
    propanediol butyl ether 96.89
    triethyl orthoformate 21.12
    p-tert-butyltoluene 9.2
    methyl 4-tert-butylbenzoate 53.4
    morpholine 123.69
    tert-butylamine 66.24
    n-dodecanol 18.5
    dimethoxymethane 125.77
    ethylene carbonate 43.07
    cyrene 93.13
    2-ethoxyethyl acetate 38.69
    2-ethylhexyl acetate 18.53
    1,2,4-trichlorobenzene 15.37
    4-methylpyridine 39.35
    dibutyl ether 22.17
    2,6-dimethyl-4-heptanol 16.75
    DEF 90.38
    dimethyl isosorbide 94.67
    tetrachloroethylene 20.6
    eugenol 61.87
    triacetin 50.47
    span 80 70.62
    1,4-butanediol 94.84
    1,1-dichloroethane 13.63
    2-methyl-1-pentanol 56.6
    methyl formate 146.04
    2-methyl-1-butanol 62.41
    n-decane 3.42
    butyronitrile 35.28
    3,7-dimethyl-1-octanol 29.79
    1-chlorooctane 10.06
    1-chlorotetradecane 5.43
    n-nonane 3.34
    undecane 2.77
    tert-butylcyclohexane 4.36
    cyclooctane 2.08
    cyclopentanol 75.17
    tetrahydropyran 41.96
    tert-amyl methyl ether 33.24
    2,5,8-trioxanonane 137.17
    1-hexene 13.4
    2-isopropoxyethanol 89.74
    2,2,2-trifluoroethanol 115.78
    methyl butyrate 39.6

    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