1-Chloro-4-(trifluoromethyl)benzene

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  • Identifiers

    CAS number
    98-56-6

    Molecular formula
    C7H4ClF3

    SMILES
    C1=CC(=CC=C1C(F)(F)F)Cl

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Floral 44.29%
    Odorless 29.12%
    Sweet 28.52%
    Animal 27.57%
    Balsamic 25.52%
    Rose 24.98%
    Fruity 23.07%
    Grape 22.63%
    Grapefruit 21.42%
    Fatty 20.08%

     

    Flavor
    Odorless 31.44%
    Mild 26.72%
    Meaty 24.63%
    Sulfurous 21.37%
    Bitter 20.08%
    Nitrile 19.27%
    Roasted 19.01%
    Scallion 19.0%
    Bloody 18.88%
    Sulfury 18.68%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.8

    pKa est.
    6.12 (neutral)

    Molecular weight
    180.55 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Melting point expt.

    • -33 °F (NTP, 1992)
    • -33 °C
    • -33 °F

    Boiling point

    • 277 to 280 °F at 760 mmHg (NTP, 1992)
    • 139.3 °C
    • 277-280 °F

    Flash point

    • 43.76 ˚C est.
    • 117 °F (NTP, 1992)
    • 109 °F (43 °C) closed cup
    • 117 °F

    Solubility expt.

    • less than 1 mg/mL at 68 °F (NTP, 1992)
    • In water, 29 ppm at 25 °C

  • Synonyms

    • 4-Chlorobenzotrifluoride
    • 98-56-6
    • p-Chlorobenzotrifluoride
    • 1-CHLORO-4-(TRIFLUOROMETHYL)BENZENE
    • Benzene, 1-chloro-4-(trifluoromethyl)-
    • PCBTF
    • para-Chlorobenzotrifluoride
    • (p-Chlorophenyl)trifluoromethane
    • p-Chlorotrifluoromethylbenzene
    • p-Trifluoromethylphenyl chloride
    • p-(Trifluoromethyl)chlorobenzene
    • 4-Chloro-alpha,alpha,alpha-trifluorotoluene
    • 1-(Trifluoromethyl)-4-chlorobenzene
    • p-Chloro-alpha,alpha,alpha-trifluorotoluene
    • p-Chloro-a,a,a-trifluorotoluene
    • CCRIS 720
    • NSC 10309
    • para-Chlorotrifluoromethylbenzene
    • PARACHLOROBENZOTRIFLUORIDE
    • HSDB 4251
    • 4-chloro-benzotrifluoride
    • EINECS 202-681-1
    • MFCD00000627
    • BRN 0510203
    • 694YO34JHC
    • (4-chlorophenyl)trifluoromethane
    • DTXSID7024821
    • alpha,alpha,alpha-Trifluoro-4-chlorotoluene
    • para-Chloro-alpha,alpha,alpha-trifluorotoluene
    • Toluene, p-chloro-alpha,alpha,alpha-trifluoro-
    • NSC-10309
    • 1219804-33-7
    • 4-(TRIFLUOROMETHYL)CHLOROBENZENE
    • P-(TRIFLUOROMETHYL) CHLOROBENZENE
    • DTXCID004821
    • 1-chloro-4-trifluoromethylbenzene
    • CHLOROBENZOTRIFLUORIDE, P-
    • EC 202-681-1
    • 4-Chloro-.alpha.,.alpha.,.alpha.-trifluorotoluene
    • P-CHLOROBENZOTRIFLUORIDE [MI]
    • 4-CHLORO-A,A,A-TRIFLUOROTOLUENE-D4
    • 1-CHLORO-4-(TRIFLUOROMETHYL)BENZENE [HSDB]
    • CHLORO-ALPHA,ALPHA,ALPHA-TRIFLUOROTOLUENE, 4-
    • Toluene, p-chloro-.alpha.,.alpha.,.alpha.-trifluoro-
    • 4-Chloro-a,a,a-trifluorotoluene
    • CAS-98-56-6
    • 4-trifluoromethylchlorobenzene
    • OXSOL 100
    • UNII-694YO34JHC
    • UN2234
    • 1-chloro-4-(trifluoromethyl) benzene
    • 4chlorobenzotrifluoride
    • pChlorobenzotrifluoride
    • 4-chlorobenzo-trifluoride
    • pChlorotrifluoromethylbenzene
    • 4-CTT
    • 4-chlorotrifluoromethylbenzene
    • pTrifluoromethylphenyl chloride
    • SCHEMBL196588
    • (pChlorophenyl)trifluoromethane
    • 4-chloro trifluoromethylbenzene
    • 4-trifluoromethyl chlorobenzene
    • p(Trifluoromethyl)chlorobenzene
    • paraChlorotrifluoromethylbenzene
    • 4-Chlorobenzotrifluoride, 98%
    • p-chloro(trifluoromethyl)benzene
    • 1(Trifluoromethyl)4chlorobenzene
    • CHEMBL1797001
    • 1-trifluoromethyl-4-chlorobenzene
    • chloro-4-(trifluoromethyl)benzene
    • Benzene, 1chloro4(trifluoromethyl)
    • BCP24446
    • NSC10309
    • Tox21_201445
    • Tox21_303261
    • STL268887
    • benzene 1-chloro-4-(trifluoromethyl)
    • AKOS005067495
    • 4Chloroalpha,alpha,alphatrifluorotoluene
    • alpha,alpha,alphaTrifluoro4chlorotoluene
    • pChloroalpha,alpha,alphatrifluorotoluene
    • 4-CHLORO(TRIFLUOROMETHYL)BENZENE
    • Benzol, 1-chloro-4-(trifluoromethyl)-
    • NCGC00091724-01
    • NCGC00091724-02
    • NCGC00091724-03
    • NCGC00257114-01
    • NCGC00258996-01
    • AC-10097
    • paraChloroalpha,alpha,alphatrifluorotoluene
    • Toluene, pchloroalpha,alpha,alphatrifluoro
    • 4-Chloro-.alpha.,.alpha.-trifluorotoluene
    • p-Chloro-.alpha.,.alpha.-trifluorotoluene
    • NS00002149
    • EN300-20053
    • G77196
    • p-Chloro-.alpha.,.alpha.,.alpha.-trifluorotoluene
    • Q410670
    • (p-Chlorophenyl)trifluoromethane;4-Chlorobenzyltrifluoride;
    • N-(2,4-dimethylphenyl)-3-hydroxy-naphthalene-2-carboxamide
    • 1-Chloro-4-(trifluoromethyl)benzene, 4-Chloro-alpha,alpha,alpha-trifluorotoluene
    • 1-chloro-4-(trifluoromethyl)benzene; 4-Chloro-alpha,alpha,alpha-trifluorotoluene; (p-Chlorophenyl)trifluoromethane; p-Chlorotrifluoromethylbenzene; p-(Trifluoromethyl)chlorobenzene; PCBTF
    • 202-681-1
    • 682-539-7

  • Applications

    1-Chloro-4-(trifluoromethyl)benzene (CAS number: 98-56-6) is mainly used as an intermediate in the synthesis of more complex fluorinated aryl compounds. In industrial manufacturing, it serves as a building block for cross-coupling to access pharmaceutical and agrochemical intermediates; it is also used in the preparation of specialty dyes, pigments, and liquid-crystal materials. The aryl chloride enables palladium- or nickel-catalyzed coupling reactions (such as Suzuki or Buchwald–Hartwig) to form substituted biaryl scaffolds. Additionally, it can be used to introduce CF3-containing aryl motifs into polymer and coating chemistries, contributing to materials with unique properties. Overall, its use is predominantly as an organic-synthesis intermediate with applications across pharmaceuticals and agrochemicals, dyes/pigments, polymers and coatings, and electronics-related materials, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5022.45
    methanol 5974.43
    isopropanol 3376.42
    water 10.98
    ethyl acetate 7066.51
    n-propanol 3007.07
    acetone 12002.43
    n-butanol 2743.19
    acetonitrile 9190.78
    DMF 13209.9
    toluene 4110.99
    isobutanol 1983.63
    1,4-dioxane 5653.48
    methyl acetate 6193.38
    THF 8701.64
    2-butanone 7387.02
    n-pentanol 2875.58
    sec-butanol 3268.19
    n-hexane 790.09
    ethylene glycol 1097.9
    NMP 5625.03
    cyclohexane 785.24
    DMSO 13969.53
    n-butyl acetate 2542.1
    n-octanol 2030.76
    chloroform 6484.39
    n-propyl acetate 4186.35
    acetic acid 3482.09
    dichloromethane 8401.92
    cyclohexanone 4561.47
    propylene glycol 963.05
    isopropyl acetate 4095.84
    DMAc 6138.56
    2-ethoxyethanol 5465.62
    isopentanol 2236.46
    n-heptane 655.35
    ethyl formate 3338.2
    1,2-dichloroethane 6899.94
    n-hexanol 2157.25
    2-methoxyethanol 6570.65
    isobutyl acetate 1252.77
    tetrachloromethane 1418.5
    n-pentyl acetate 2744.77
    transcutol 11230.16
    n-heptanol 1431.96
    ethylbenzene 2475.98
    MIBK 3711.87
    2-propoxyethanol 4068.55
    tert-butanol 3477.95
    MTBE 3621.36
    2-butoxyethanol 2512.39
    propionic acid 2213.12
    o-xylene 2669.07
    formic acid 2243.86
    diethyl ether 7037.8
    m-xylene 3131.28
    p-xylene 2167.02
    chlorobenzene 2749.79
    dimethyl carbonate 3252.5
    n-octane 399.96
    formamide 6573.6
    cyclopentanone 5758.93
    2-pentanone 7355.15
    anisole 5138.8
    cyclopentyl methyl ether 4553.88
    gamma-butyrolactone 5833.82
    1-methoxy-2-propanol 5473.75
    pyridine 7628.42
    3-pentanone 5007.47
    furfural 5848.86
    n-dodecane 324.01
    diethylene glycol 3041.81
    diisopropyl ether 2264.39
    tert-amyl alcohol 3328.01
    acetylacetone 8173.08
    n-hexadecane 356.84
    acetophenone 4324.92
    methyl propionate 5415.39
    isopentyl acetate 1583.51
    trichloroethylene 10879.17
    n-nonanol 1756.47
    cyclohexanol 1931.9
    benzyl alcohol 3032.4
    2-ethylhexanol 1174.13
    isooctanol 965.49
    dipropyl ether 2421.33
    1,2-dichlorobenzene 2604.15
    ethyl lactate 1660.22
    propylene carbonate 2574.46
    n-methylformamide 7288.59
    2-pentanol 3013.97
    n-pentane 1010.33
    1-propoxy-2-propanol 2660.26
    1-methoxy-2-propyl acetate 2713.7
    2-(2-methoxypropoxy) propanol 2345.41
    mesitylene 2086.9
    ε-caprolactone 3650.58
    p-cymene 1012.92
    epichlorohydrin 8072.23
    1,1,1-trichloroethane 5344.73
    2-aminoethanol 1702.42
    morpholine-4-carbaldehyde 6452.94
    sulfolane 5631.51
    2,2,4-trimethylpentane 315.8
    2-methyltetrahydrofuran 5644.53
    n-hexyl acetate 3547.56
    isooctane 364.66
    2-(2-butoxyethoxy)ethanol 3904.54
    sec-butyl acetate 2387.0
    tert-butyl acetate 3806.62
    decalin 397.4
    glycerin 1162.15
    diglyme 6235.38
    acrylic acid 2413.75
    isopropyl myristate 1421.06
    n-butyric acid 2762.26
    acetyl acetate 4067.89
    di(2-ethylhexyl) phthalate 821.5
    ethyl propionate 3782.93
    nitromethane 12477.95
    1,2-diethoxyethane 4456.0
    benzonitrile 3637.27
    trioctyl phosphate 740.01
    1-bromopropane 4252.3
    gamma-valerolactone 6248.47
    n-decanol 1328.41
    triethyl phosphate 779.14
    4-methyl-2-pentanol 1569.46
    propionitrile 4467.06
    vinylene carbonate 2585.87
    1,1,2-trichlorotrifluoroethane 4128.37
    DMS 2398.44
    cumene 1280.47
    2-octanol 1378.1
    2-hexanone 4427.68
    octyl acetate 1850.68
    limonene 1196.33
    1,2-dimethoxyethane 7857.67
    ethyl orthosilicate 734.86
    tributyl phosphate 857.37
    diacetone alcohol 3923.22
    N,N-dimethylaniline 3241.61
    acrylonitrile 6551.6
    aniline 2908.84
    1,3-propanediol 2284.39
    bromobenzene 3190.1
    dibromomethane 6052.36
    1,1,2,2-tetrachloroethane 6390.14
    2-methyl-cyclohexyl acetate 1173.49
    tetrabutyl urea 1366.48
    diisobutyl methanol 875.53
    2-phenylethanol 2451.43
    styrene 3336.56
    dioctyl adipate 1587.95
    dimethyl sulfate 4092.07
    ethyl butyrate 2178.41
    methyl lactate 2569.19
    butyl lactate 1557.19
    diethyl carbonate 1297.53
    propanediol butyl ether 2406.49
    triethyl orthoformate 1121.8
    p-tert-butyltoluene 1035.8
    methyl 4-tert-butylbenzoate 2478.68
    morpholine 6205.25
    tert-butylamine 2069.56
    n-dodecanol 979.81
    dimethoxymethane 9278.68
    ethylene carbonate 1993.6
    cyrene 1861.77
    2-ethoxyethyl acetate 3494.84
    2-ethylhexyl acetate 1249.58
    1,2,4-trichlorobenzene 2643.92
    4-methylpyridine 6634.06
    dibutyl ether 2257.95
    2,6-dimethyl-4-heptanol 875.53
    DEF 7001.93
    dimethyl isosorbide 3320.9
    tetrachloroethylene 5100.02
    eugenol 2646.8
    triacetin 2563.76
    span 80 1832.66
    1,4-butanediol 1281.8
    1,1-dichloroethane 5488.87
    2-methyl-1-pentanol 2115.44
    methyl formate 6160.5
    2-methyl-1-butanol 2083.24
    n-decane 511.57
    butyronitrile 4227.68
    3,7-dimethyl-1-octanol 1384.57
    1-chlorooctane 1450.23
    1-chlorotetradecane 639.51
    n-nonane 512.26
    undecane 404.54
    tert-butylcyclohexane 334.79
    cyclooctane 451.12
    cyclopentanol 1991.59
    tetrahydropyran 4967.13
    tert-amyl methyl ether 3287.2
    2,5,8-trioxanonane 4614.65
    1-hexene 2319.37
    2-isopropoxyethanol 3474.35
    2,2,2-trifluoroethanol 1476.2
    methyl butyrate 4259.5

    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