P-Chloroacetophenone

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  • Identifiers

    CAS number
    99-91-2

    Molecular formula
    C8H7ClO

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

    Safety labels

    Corrosive
    Corrosive

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Floral 89.86%
    Sweet 87.94%
    Hawthorn 64.8%
    Powdery 58.63%
    Cherry 55.36%
    Hay 54.53%
    Coumarinic 50.24%
    Almond 46.43%
    Honey 45.57%
    Anisic 45.46%

     

    Flavor
    Sweet 76.28%
    Hawthorn 49.3%
    Phenolic 45.33%
    Almond 37.96%
    Powdery 37.77%
    Cherry 37.69%
    Mimosa 37.58%
    Floral 37.02%
    Balsam 34.96%
    Honey 33.67%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    5.74 (weak acid)

    Molecular weight
    154.59 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Melting point expt.

    • 20-21 °C

    Boiling point

    • 237 °C

    Flash point

    • 106.0 ˚C est.

    Solubility expt.

    • PRACTICALLY INSOL IN WATER; MISCIBLE WITH ALC, ETHER

  • Synonyms

    • 4'-Chloroacetophenone
    • 99-91-2
    • 1-(4-Chlorophenyl)ethanone
    • 4-Chloroacetophenone
    • P-CHLOROACETOPHENONE
    • Ethanone, 1-(4-chlorophenyl)-
    • 4-Acetylchlorobenzene
    • 1-(4-Chlorophenyl)Ethan-1-One
    • Acetophenone, 4'-chloro-
    • p-Chloracetophenone
    • p-Acetylchlorobenzene
    • USAF DO-1
    • Methyl p-chlorophenyl ketone
    • p-Chlorophenyl methyl ketone
    • 4-Chlorophenyl methyl ketone
    • Methyl 4-chlorophenyl ketone
    • 1-(4-Chlorophenyl)-ethanone
    • 4'-chloroacetophenone-d7
    • MFCD00000624
    • HSDB 2088
    • NSC 6115
    • EINECS 202-800-7
    • UNII-ZV4A71K303
    • BRN 0386014
    • 1174565-85-5
    • AI3-01370
    • ZV4A71K303
    • NSC-6115
    • CHEMBL608419
    • DTXSID1052668
    • P-CHLOROACETOPHENONE [MI]
    • P-CHLOROACETOPHENONE [HSDB]
    • 4-07-00-00639 (Beilstein Handbook Reference)
    • 238399-91-2
    • pChloracetophenone
    • pChloroacetophenone
    • p-choroacetophenone
    • pAcetylchlorobenzene
    • 4-chloracetophenone
    • 4Acetylchlorobenzene
    • 4'chloroacetophenone
    • p-chloro-acetophenone
    • 4-chloro acetophenone
    • 4-chloroace-tophenone
    • 4`-Chloroacetophenone
    • 4\'-Chloroacetophenone
    • Acetophenone, 4'chloro
    • acetophenone, p-chloro-
    • 1(4Chlorophenyl)ethanone
    • Methyl pchlorophenyl ketone
    • pChlorophenyl methyl ketone
    • bmse000518
    • 4Chlorophenyl methyl ketone
    • Methyl 4chlorophenyl ketone
    • WLN: GR DV1
    • Ethanone, 1(4chlorophenyl)
    • SCHEMBL75640
    • 4'-Chloroacetophenone, 97%
    • 1-(4-chloro-phenyl)-ethanone
    • ACETOPHENONE, 4-CHLORO-
    • DTXCID2031241
    • 1-(4-chlorophenyl)ethane-1-one
    • NSC6115
    • CHEBI:230611
    • Acetophenone, 4'-chloro- (8CI)
    • BBL013140
    • BDBM50304447
    • STK400323
    • AKOS000118934
    • CS-W016264
    • FC05532
    • DA-56627
    • NS00040567
    • EN300-17998
    • 4 inverted exclamation marka-Chloroacetophenone
    • C06647
    • N10056
    • Q27295903
    • Z57127462
    • F2147-0328

  • Applications

    P-Chloroacetophenone, CAS 99-91-2, is used as a building block in organic synthesis, serving as an intermediate for pharmaceuticals and other specialty chemicals; it is employed as a lachrymatory agent in riot-control formulations; it acts as a precursor in fragrance and flavor chemistry for the synthesis of odor-active compounds; and it supports research and development as a versatile starting material for specialty chemicals, with usage subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 214.55
    methanol 207.93
    isopropanol 151.37
    water 2.82
    ethyl acetate 458.05
    n-propanol 166.82
    acetone 519.36
    n-butanol 162.54
    acetonitrile 360.14
    DMF 631.57
    toluene 187.48
    isobutanol 118.95
    1,4-dioxane 1009.14
    methyl acetate 485.45
    THF 695.07
    2-butanone 421.74
    n-pentanol 148.27
    sec-butanol 157.58
    n-hexane 38.4
    ethylene glycol 60.24
    NMP 605.95
    cyclohexane 70.64
    DMSO 471.23
    n-butyl acetate 224.58
    n-octanol 84.52
    chloroform 1140.98
    n-propyl acetate 273.52
    acetic acid 350.11
    dichloromethane 1115.41
    cyclohexanone 487.4
    propylene glycol 55.96
    isopropyl acetate 251.33
    DMAc 655.02
    2-ethoxyethanol 315.46
    isopentanol 151.38
    n-heptane 36.47
    ethyl formate 258.74
    1,2-dichloroethane 588.81
    n-hexanol 128.02
    2-methoxyethanol 381.48
    isobutyl acetate 166.78
    tetrachloromethane 205.07
    n-pentyl acetate 151.03
    transcutol 1401.47
    n-heptanol 79.19
    ethylbenzene 114.34
    MIBK 175.09
    2-propoxyethanol 261.38
    tert-butanol 218.78
    MTBE 299.31
    2-butoxyethanol 183.09
    propionic acid 192.67
    o-xylene 137.79
    formic acid 163.54
    diethyl ether 381.59
    m-xylene 120.9
    p-xylene 170.67
    chlorobenzene 300.54
    dimethyl carbonate 217.86
    n-octane 14.76
    formamide 332.68
    cyclopentanone 509.58
    2-pentanone 291.83
    anisole 378.68
    cyclopentyl methyl ether 308.63
    gamma-butyrolactone 593.97
    1-methoxy-2-propanol 263.33
    pyridine 541.42
    3-pentanone 281.47
    furfural 648.96
    n-dodecane 12.26
    diethylene glycol 224.66
    diisopropyl ether 112.71
    tert-amyl alcohol 202.28
    acetylacetone 472.94
    n-hexadecane 14.23
    acetophenone 317.42
    methyl propionate 307.33
    isopentyl acetate 202.67
    trichloroethylene 1229.22
    n-nonanol 81.6
    cyclohexanol 179.5
    benzyl alcohol 210.37
    2-ethylhexanol 102.05
    isooctanol 73.02
    dipropyl ether 171.28
    1,2-dichlorobenzene 306.1
    ethyl lactate 121.37
    propylene carbonate 359.05
    n-methylformamide 293.47
    2-pentanol 118.44
    n-pentane 32.41
    1-propoxy-2-propanol 182.43
    1-methoxy-2-propyl acetate 280.61
    2-(2-methoxypropoxy) propanol 285.59
    mesitylene 86.55
    ε-caprolactone 431.52
    p-cymene 82.96
    epichlorohydrin 739.72
    1,1,1-trichloroethane 603.92
    2-aminoethanol 106.45
    morpholine-4-carbaldehyde 841.48
    sulfolane 578.39
    2,2,4-trimethylpentane 21.34
    2-methyltetrahydrofuran 516.71
    n-hexyl acetate 207.32
    isooctane 15.71
    2-(2-butoxyethoxy)ethanol 353.94
    sec-butyl acetate 200.9
    tert-butyl acetate 281.51
    decalin 37.36
    glycerin 103.55
    diglyme 784.94
    acrylic acid 198.46
    isopropyl myristate 99.58
    n-butyric acid 236.26
    acetyl acetate 406.25
    di(2-ethylhexyl) phthalate 96.14
    ethyl propionate 232.72
    nitromethane 764.6
    1,2-diethoxyethane 469.68
    benzonitrile 301.77
    trioctyl phosphate 61.36
    1-bromopropane 272.7
    gamma-valerolactone 697.72
    n-decanol 63.96
    triethyl phosphate 142.37
    4-methyl-2-pentanol 78.21
    propionitrile 217.76
    vinylene carbonate 370.84
    1,1,2-trichlorotrifluoroethane 479.38
    DMS 306.9
    cumene 83.99
    2-octanol 59.33
    2-hexanone 250.55
    octyl acetate 117.28
    limonene 113.89
    1,2-dimethoxyethane 666.64
    ethyl orthosilicate 137.77
    tributyl phosphate 94.71
    diacetone alcohol 244.51
    N,N-dimethylaniline 227.75
    acrylonitrile 294.06
    aniline 234.84
    1,3-propanediol 158.0
    bromobenzene 319.69
    dibromomethane 606.02
    1,1,2,2-tetrachloroethane 791.01
    2-methyl-cyclohexyl acetate 181.6
    tetrabutyl urea 117.86
    diisobutyl methanol 71.93
    2-phenylethanol 179.61
    styrene 165.89
    dioctyl adipate 167.23
    dimethyl sulfate 331.15
    ethyl butyrate 221.88
    methyl lactate 147.47
    butyl lactate 111.08
    diethyl carbonate 187.99
    propanediol butyl ether 159.87
    triethyl orthoformate 179.82
    p-tert-butyltoluene 80.64
    methyl 4-tert-butylbenzoate 227.05
    morpholine 751.36
    tert-butylamine 148.65
    n-dodecanol 52.53
    dimethoxymethane 440.67
    ethylene carbonate 301.41
    cyrene 274.98
    2-ethoxyethyl acetate 302.84
    2-ethylhexyl acetate 176.89
    1,2,4-trichlorobenzene 373.16
    4-methylpyridine 477.51
    dibutyl ether 160.0
    2,6-dimethyl-4-heptanol 71.93
    DEF 393.88
    dimethyl isosorbide 441.47
    tetrachloroethylene 567.51
    eugenol 225.23
    triacetin 336.05
    span 80 191.06
    1,4-butanediol 78.75
    1,1-dichloroethane 536.87
    2-methyl-1-pentanol 154.39
    methyl formate 274.97
    2-methyl-1-butanol 139.82
    n-decane 19.58
    butyronitrile 220.89
    3,7-dimethyl-1-octanol 99.42
    1-chlorooctane 74.06
    1-chlorotetradecane 36.5
    n-nonane 17.92
    undecane 14.84
    tert-butylcyclohexane 33.1
    cyclooctane 23.29
    cyclopentanol 167.42
    tetrahydropyran 560.18
    tert-amyl methyl ether 222.97
    2,5,8-trioxanonane 564.67
    1-hexene 109.27
    2-isopropoxyethanol 238.0
    2,2,2-trifluoroethanol 185.69
    methyl butyrate 281.43

    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