Clofencet

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  • Identifiers

    CAS number
    129025-54-3

    Molecular formula
    C13H11ClN2O3

    SMILES
    CCC1=C(C(=O)C=NN1C2=CC=C(C=C2)Cl)C(=O)O

  • Odor profile

    Fragrance
    Odorless 52.87%
    Grape 35.31%
    Animal 26.09%
    Roasted 24.19%
    Neroli 24.13%
    Fruity 23.12%
    Bitter 22.67%
    Burnt 22.5%
    Cooked 21.63%
    Honey 19.56%

     

    Flavor
    Bitter 66.22%
    Odorless 46.94%
    Mild 32.81%
    Nutty 21.85%
    Nitrile 21.59%
    Bread crust 21.58%
    Orange flower 21.19%
    Taco 20.98%
    Roasted peanuts 20.86%
    Bland 20.75%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    5.18 (weak acid)

    Molecular weight
    278.69 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    547°C

    Melting point expt.

    • Melts/decomposes @ 269 °C

    Flash point

    • 205.7 ˚C est.

    Solubility expt.

    • In organic solvents (% w/v): methanol = 1.6%; acetone = <0.05%; dichloromethane = <0.04%; toluene = <0.04%; ethyl acetate = <0.05%; n-hexane = <0.06%
    • In distilled water, >55.2% w/v (>552,000 mg/l); >65.5% at pH5 (655,000 mg/l); >65.2% at pH 7 (>652,000 mg/l); >65.8% at pH 9 (>658,000 mg/l)
    • In water, 700,000 mg/l, temperature not specified

  • Synonyms

    • Clofencet
    • 129025-54-3
    • 2-(4-chlorophenyl)-3-ethyl-5-oxo-2,5-dihydropyridazine-4-carboxylic acid
    • Clofencet [ISO]
    • 4-Pyridazinecarboxylic acid, 2-(4-chlorophenyl)-3-ethyl-2,5-dihydro-5-oxo-
    • 2-(4-CHLOROPHENYL)-3-ETHYL-5-OXO-PYRIDAZINE-4-CARBOXYLIC ACID
    • Q4N3YI429F
    • HSDB 7008
    • CLOFENCET [MI]
    • CLOFENCET [HSDB]
    • SC 1158
    • 2-(4-chlorophenyl)-3-ethyl-2,5-dihydro-5-oxo-4-pyridazinecarboxylic acid
    • DTXSID5043978
    • CHEBI:133104
    • 2-(4-chlorophenyl)-3-ethyl-5-oxopyridazine-4-carboxylic acid
    • 2-(4-chlorophenyl)-3-ethyl-2,5-dihydro-5-oxopyridazine-4-carboxylic acid
    • 2-(4-Chlorophenyl)-3-ethyl-5-oxo-2,5-dihydro-4-pyridazinecarboxylic acid
    • 2-(p-chlorophenyl)-3-ethyl-2,5-dihydro-5-oxo-4-pyridazinecarboxylic acid
    • 2-(p-chlorophenyl)-3-ethyl-2,5-dihydro-5-oxopyridazine-4-carboxylic acid
    • 2-(p-chlorophenyl)-3-ethyl-5-oxo-2,5-dihydropyridazine-4-carboxylic acid
    • 2-4-(chlorophenyl)-3-ethyl-2,5-dihydro-5-oxopyridazine-4-carboxylic acid
    • UNII-Q4N3YI429F
    • 2-(4-Chlorophenyl)-3-ethyl-2,5-dihydro-5-oxo-4-pyridazinecarboxylic acid; Clofencet; SC 1158; SQ 1; SQ 1 (hybridizing agent); Shaxiongqinsuan
    • MFCD28047773
    • SCHEMBL122191
    • CHEMBL1907428
    • DTXCID3023978
    • SC1158; SQ 1
    • AKOS027323004
    • AC-33627
    • AS-73123
    • DB-239000
    • HY-114857
    • CS-0064495
    • NS00021585
    • A11438
    • Q2979541
    • 2(4Chlorophenyl)3ethyl5oxo2,5dihydro4pyridazinecarboxylic acid

  • Applications

    Clofencet, CAS 129025-54-3, may serve as an intermediate in chemical synthesis and may be used as a solvent or processing aid in industrial formulations; it is considered an odorant or fragrance component in perfumery and cosmetics; in the polymer and plastics sector it may be used as an additive or process aid during manufacture; in coatings and inks it can function as a solvent or additive; and it may be evaluated for cleaning and detergent formulations, subject to local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 10.11
    methanol 11.17
    isopropanol 5.43
    water 0.01
    ethyl acetate 21.85
    n-propanol 8.82
    acetone 39.22
    n-butanol 8.82
    acetonitrile 11.16
    DMF 139.1
    toluene 8.5
    isobutanol 6.3
    1,4-dioxane 18.49
    methyl acetate 20.02
    THF 135.31
    2-butanone 44.78
    n-pentanol 7.89
    sec-butanol 8.11
    n-hexane 0.11
    ethylene glycol 4.74
    NMP 155.2
    cyclohexane 0.13
    DMSO 219.33
    n-butyl acetate 16.68
    n-octanol 2.13
    chloroform 26.18
    n-propyl acetate 15.53
    acetic acid 16.72
    dichloromethane 39.07
    cyclohexanone 61.8
    propylene glycol 6.54
    isopropyl acetate 13.41
    DMAc 186.03
    2-ethoxyethanol 29.38
    isopentanol 9.39
    n-heptane 0.14
    ethyl formate 15.54
    1,2-dichloroethane 35.31
    n-hexanol 7.14
    2-methoxyethanol 56.96
    isobutyl acetate 8.81
    tetrachloromethane 1.92
    n-pentyl acetate 10.5
    transcutol 49.77
    n-heptanol 4.18
    ethylbenzene 4.67
    MIBK 18.53
    2-propoxyethanol 37.47
    tert-butanol 8.64
    MTBE 6.05
    2-butoxyethanol 18.24
    propionic acid 12.51
    o-xylene 5.54
    formic acid 12.32
    diethyl ether 5.8
    m-xylene 6.35
    p-xylene 5.49
    chlorobenzene 13.25
    dimethyl carbonate 22.37
    n-octane 0.07
    formamide 27.2
    cyclopentanone 106.53
    2-pentanone 33.96
    anisole 17.44
    cyclopentyl methyl ether 25.71
    gamma-butyrolactone 91.84
    1-methoxy-2-propanol 40.53
    pyridine 39.17
    3-pentanone 25.88
    furfural 85.82
    n-dodecane 0.11
    diethylene glycol 37.07
    diisopropyl ether 1.59
    tert-amyl alcohol 10.02
    acetylacetone 43.85
    n-hexadecane 0.13
    acetophenone 25.5
    methyl propionate 30.15
    isopentyl acetate 15.71
    trichloroethylene 76.66
    n-nonanol 2.58
    cyclohexanol 10.02
    benzyl alcohol 20.84
    2-ethylhexanol 5.84
    isooctanol 4.13
    dipropyl ether 5.47
    1,2-dichlorobenzene 13.77
    ethyl lactate 16.98
    propylene carbonate 37.99
    n-methylformamide 39.54
    2-pentanol 5.15
    n-pentane 0.08
    1-propoxy-2-propanol 23.74
    1-methoxy-2-propyl acetate 30.57
    2-(2-methoxypropoxy) propanol 24.68
    mesitylene 3.02
    ε-caprolactone 44.76
    p-cymene 4.17
    epichlorohydrin 131.04
    1,1,1-trichloroethane 15.33
    2-aminoethanol 9.51
    morpholine-4-carbaldehyde 80.34
    sulfolane 170.26
    2,2,4-trimethylpentane 0.21
    2-methyltetrahydrofuran 46.79
    n-hexyl acetate 10.52
    isooctane 0.14
    2-(2-butoxyethoxy)ethanol 25.64
    sec-butyl acetate 10.7
    tert-butyl acetate 16.71
    decalin 0.33
    glycerin 19.77
    diglyme 47.22
    acrylic acid 16.13
    isopropyl myristate 5.25
    n-butyric acid 18.53
    acetyl acetate 13.85
    di(2-ethylhexyl) phthalate 10.4
    ethyl propionate 17.92
    nitromethane 48.03
    1,2-diethoxyethane 12.67
    benzonitrile 21.28
    trioctyl phosphate 6.28
    1-bromopropane 10.22
    gamma-valerolactone 111.9
    n-decanol 2.17
    triethyl phosphate 11.76
    4-methyl-2-pentanol 4.24
    propionitrile 12.61
    vinylene carbonate 32.4
    1,1,2-trichlorotrifluoroethane 73.27
    DMS 18.51
    cumene 3.42
    2-octanol 2.43
    2-hexanone 21.94
    octyl acetate 7.3
    limonene 5.49
    1,2-dimethoxyethane 45.6
    ethyl orthosilicate 9.7
    tributyl phosphate 7.57
    diacetone alcohol 33.79
    N,N-dimethylaniline 12.72
    acrylonitrile 22.35
    aniline 20.09
    1,3-propanediol 15.42
    bromobenzene 11.79
    dibromomethane 20.59
    1,1,2,2-tetrachloroethane 49.99
    2-methyl-cyclohexyl acetate 15.72
    tetrabutyl urea 13.03
    diisobutyl methanol 3.62
    2-phenylethanol 19.8
    styrene 5.69
    dioctyl adipate 11.38
    dimethyl sulfate 63.4
    ethyl butyrate 15.4
    methyl lactate 30.88
    butyl lactate 13.98
    diethyl carbonate 11.65
    propanediol butyl ether 14.55
    triethyl orthoformate 11.2
    p-tert-butyltoluene 3.61
    methyl 4-tert-butylbenzoate 22.16
    morpholine 36.51
    tert-butylamine 3.0
    n-dodecanol 1.7
    dimethoxymethane 58.3
    ethylene carbonate 24.43
    cyrene 40.59
    2-ethoxyethyl acetate 19.4
    2-ethylhexyl acetate 12.12
    1,2,4-trichlorobenzene 20.94
    4-methylpyridine 40.5
    dibutyl ether 3.13
    2,6-dimethyl-4-heptanol 3.62
    DEF 43.3
    dimethyl isosorbide 50.86
    tetrachloroethylene 23.33
    eugenol 26.46
    triacetin 15.73
    span 80 17.53
    1,4-butanediol 6.74
    1,1-dichloroethane 18.41
    2-methyl-1-pentanol 9.51
    methyl formate 30.26
    2-methyl-1-butanol 9.37
    n-decane 0.14
    butyronitrile 14.13
    3,7-dimethyl-1-octanol 3.69
    1-chlorooctane 1.36
    1-chlorotetradecane 0.71
    n-nonane 0.1
    undecane 0.12
    tert-butylcyclohexane 0.29
    cyclooctane 0.06
    cyclopentanol 16.33
    tetrahydropyran 18.1
    tert-amyl methyl ether 8.39
    2,5,8-trioxanonane 36.15
    1-hexene 1.29
    2-isopropoxyethanol 18.81
    2,2,2-trifluoroethanol 10.58
    methyl butyrate 22.95

    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