Benzene, 1-chloro-3-(trifluoromethyl)-

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  • Identifiers

    CAS number
    98-15-7

    Molecular formula
    C7H4ClF3

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

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Floral 41.44%
    Odorless 29.04%
    Animal 28.15%
    Sweet 27.97%
    Balsamic 25.55%
    Rose 24.15%
    Fruity 22.23%
    Grape 21.2%
    Grapefruit 21.04%
    Fatty 20.94%

     

    Flavor
    Odorless 31.43%
    Mild 26.46%
    Bitter 22.43%
    Meaty 21.56%
    Nitrile 19.31%
    Scallion 18.9%
    Bloody 18.75%
    Sulfurous 18.75%
    Roasted 18.69%
    Bouillon 18.52%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.9

    pKa est.
    5.97 (weak acid)

    Molecular weight
    180.55 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    135°C

    Flash point

    • 32.54 ˚C est.
    • 117 °F (NFPA, 2010)

  • Synonyms

    • 3-Chlorobenzotrifluoride
    • 98-15-7
    • 1-Chloro-3-(trifluoromethyl)benzene
    • M-CHLOROBENZOTRIFLUORIDE
    • Benzene, 1-chloro-3-(trifluoromethyl)-
    • m-Trifluoromethylphenyl chloride
    • 3-Chloro-alpha,alpha,alpha-trifluorotoluene
    • Meta(trifluoromethyl)chlorobenzene
    • 3-chlorotrifluoromethylbenzene
    • CCRIS 2810
    • EINECS 202-642-9
    • NSC 10308
    • DTXSID4024773
    • AI3-52623
    • m-Chloro-alpha,alpha,alpha-trifluorotoluene
    • VS44Q3D3NR
    • DTXCID104773
    • m-chloro(trifluoromethyl)benzene
    • m-(Trifluoromethyl)chlorobenzene
    • 3-chloro(trifluoromethyl)benzene
    • Toluene, m-chloro-alpha,alpha,alpha-trifluoro-
    • m-(Trifluoromethyl)phenyl chloride
    • MFCD00000594
    • NSC-10308
    • 3-Chloro-benzotrifluoride
    • 3-(TRIFLUOROMETHYL)CHLOROBENZENE
    • NSC10308
    • 3-chlorbenzotrifluorid
    • Chlorobenzotrifluoride, m-
    • UNII-VS44Q3D3NR
    • SCHEMBL592796
    • 3-trifluoromethyl-chlorobenzene
    • 3-Chlorobenzotrifluoride, 97%
    • 3-trifluoromethylphenyl chloride
    • CHEMBL1875215
    • 1-chloro-3-trifluoromethylbenzene
    • 3-Trifluoromethyl-1-chlorobenzene
    • 1-(trifluoromethyl)-3-chlorobenzene
    • Tox21_200385
    • STL280476
    • AKOS000120657
    • UN 2234
    • CAS-98-15-7
    • NCGC00091654-01
    • NCGC00091654-02
    • NCGC00257939-01
    • AS-12412
    • 3-Chloro-.alpha.,.alpha.-trifluorotoluene
    • m-Chloro-.alpha.,.alpha.-trifluorotoluene
    • DB-000377
    • NS00041036
    • EN300-21413
    • m-Chloro-.alpha.,.alpha.,.alpha.-trifluorotoluene
    • 3-Chloro-.alpha.,.alpha.,.alpha.-trifluorotoluene
    • Toluene, m-chloro-.alpha.,.alpha.,.alpha.-trifluoro-

  • Applications

    Benzene, 1-chloro-3-(trifluoromethyl)- is primarily used as a synthetic building block in industrial manufacturing. It is commonly employed as an intermediate for the preparation of CF3-substituted aryl compounds, supporting the synthesis of agrochemicals (pesticide and herbicide intermediates) and pharmaceutical candidates. The compound also serves as a starting material for specialty chemicals and materials, including coatings and inks, where the CF3/aryl-chloride motif contributes performance and stability. In research and development, it is used to access CF3-containing aromatics for polymers and electronics-related materials or dye and pigment chemistries. Usage is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 8883.49
    methanol 11522.73
    isopropanol 5436.81
    water 16.04
    ethyl acetate 10060.49
    n-propanol 4628.67
    acetone 16267.8
    n-butanol 4703.12
    acetonitrile 14479.16
    DMF 22204.73
    toluene 7552.11
    isobutanol 2809.0
    1,4-dioxane 8662.96
    methyl acetate 8110.95
    THF 16061.57
    2-butanone 9493.9
    n-pentanol 3494.58
    sec-butanol 4491.95
    n-hexane 986.86
    ethylene glycol 1414.94
    NMP 5389.68
    cyclohexane 974.58
    DMSO 16643.78
    n-butyl acetate 2628.96
    n-octanol 2670.11
    chloroform 4983.94
    n-propyl acetate 4195.12
    acetic acid 2942.42
    dichloromethane 7099.33
    cyclohexanone 4804.28
    propylene glycol 920.58
    isopropyl acetate 4787.43
    DMAc 9277.83
    2-ethoxyethanol 8084.64
    isopentanol 3722.64
    n-heptane 701.53
    ethyl formate 4697.63
    1,2-dichloroethane 7775.81
    n-hexanol 2832.51
    2-methoxyethanol 12610.11
    isobutyl acetate 1117.81
    tetrachloromethane 1110.76
    n-pentyl acetate 2648.26
    transcutol 15877.92
    n-heptanol 1693.22
    ethylbenzene 3587.4
    MIBK 4811.66
    2-propoxyethanol 6133.88
    tert-butanol 5278.93
    MTBE 6125.12
    2-butoxyethanol 3267.83
    propionic acid 1830.51
    o-xylene 3876.51
    formic acid 2115.46
    diethyl ether 14248.05
    m-xylene 4951.0
    p-xylene 2546.97
    chlorobenzene 2313.83
    dimethyl carbonate 3618.56
    n-octane 473.5
    formamide 6962.78
    cyclopentanone 6562.84
    2-pentanone 11192.59
    anisole 6744.02
    cyclopentyl methyl ether 8341.61
    gamma-butyrolactone 5524.68
    1-methoxy-2-propanol 9180.99
    pyridine 8189.14
    3-pentanone 7073.07
    furfural 5209.85
    n-dodecane 374.91
    diethylene glycol 4094.83
    diisopropyl ether 3077.69
    tert-amyl alcohol 4452.28
    acetylacetone 8731.41
    n-hexadecane 419.97
    acetophenone 4120.2
    methyl propionate 7880.17
    isopentyl acetate 1632.46
    trichloroethylene 8894.89
    n-nonanol 2285.74
    cyclohexanol 2734.06
    benzyl alcohol 3196.88
    2-ethylhexanol 1367.85
    isooctanol 1099.96
    dipropyl ether 3146.33
    1,2-dichlorobenzene 1902.11
    ethyl lactate 1348.25
    propylene carbonate 2015.69
    n-methylformamide 9911.0
    2-pentanol 4527.26
    n-pentane 1412.53
    1-propoxy-2-propanol 3080.23
    1-methoxy-2-propyl acetate 2762.08
    2-(2-methoxypropoxy) propanol 2603.94
    mesitylene 2603.55
    ε-caprolactone 3858.11
    p-cymene 1030.5
    epichlorohydrin 11449.5
    1,1,1-trichloroethane 4214.87
    2-aminoethanol 2171.24
    morpholine-4-carbaldehyde 8107.77
    sulfolane 4669.58
    2,2,4-trimethylpentane 363.97
    2-methyltetrahydrofuran 9329.81
    n-hexyl acetate 3974.62
    isooctane 372.89
    2-(2-butoxyethoxy)ethanol 5117.99
    sec-butyl acetate 2379.04
    tert-butyl acetate 4231.46
    decalin 482.37
    glycerin 1175.61
    diglyme 9192.13
    acrylic acid 1649.64
    isopropyl myristate 1436.2
    n-butyric acid 2930.75
    acetyl acetate 3735.92
    di(2-ethylhexyl) phthalate 655.33
    ethyl propionate 4319.41
    nitromethane 12436.09
    1,2-diethoxyethane 6208.2
    benzonitrile 3383.71
    trioctyl phosphate 656.96
    1-bromopropane 5335.35
    gamma-valerolactone 6694.42
    n-decanol 1673.67
    triethyl phosphate 640.54
    4-methyl-2-pentanol 2081.74
    propionitrile 6495.62
    vinylene carbonate 1936.49
    1,1,2-trichlorotrifluoroethane 3477.45
    DMS 2275.72
    cumene 1623.91
    2-octanol 1715.22
    2-hexanone 4931.53
    octyl acetate 2026.39
    limonene 1313.76
    1,2-dimethoxyethane 13940.93
    ethyl orthosilicate 650.81
    tributyl phosphate 730.44
    diacetone alcohol 4680.24
    N,N-dimethylaniline 4061.52
    acrylonitrile 8167.47
    aniline 3696.31
    1,3-propanediol 3451.45
    bromobenzene 2729.98
    dibromomethane 5672.35
    1,1,2,2-tetrachloroethane 5421.01
    2-methyl-cyclohexyl acetate 923.18
    tetrabutyl urea 1330.36
    diisobutyl methanol 912.93
    2-phenylethanol 2523.43
    styrene 4321.13
    dioctyl adipate 1324.9
    dimethyl sulfate 3744.25
    ethyl butyrate 2159.22
    methyl lactate 2349.15
    butyl lactate 1309.35
    diethyl carbonate 1097.99
    propanediol butyl ether 2651.79
    triethyl orthoformate 1011.14
    p-tert-butyltoluene 992.49
    methyl 4-tert-butylbenzoate 2042.85
    morpholine 10909.71
    tert-butylamine 3116.25
    n-dodecanol 1194.71
    dimethoxymethane 19351.19
    ethylene carbonate 1706.46
    cyrene 1348.8
    2-ethoxyethyl acetate 3693.07
    2-ethylhexyl acetate 1210.52
    1,2,4-trichlorobenzene 1816.88
    4-methylpyridine 8967.75
    dibutyl ether 3231.6
    2,6-dimethyl-4-heptanol 912.93
    DEF 11682.64
    dimethyl isosorbide 3331.35
    tetrachloroethylene 4052.4
    eugenol 2553.26
    triacetin 1970.23
    span 80 1658.33
    1,4-butanediol 1405.99
    1,1-dichloroethane 5679.89
    2-methyl-1-pentanol 2698.5
    methyl formate 7640.47
    2-methyl-1-butanol 3221.22
    n-decane 661.6
    butyronitrile 6818.89
    3,7-dimethyl-1-octanol 1729.75
    1-chlorooctane 1903.57
    1-chlorotetradecane 737.08
    n-nonane 680.54
    undecane 487.91
    tert-butylcyclohexane 378.97
    cyclooctane 661.69
    cyclopentanol 2622.46
    tetrahydropyran 7804.01
    tert-amyl methyl ether 5470.21
    2,5,8-trioxanonane 5694.27
    1-hexene 3206.77
    2-isopropoxyethanol 4441.59
    2,2,2-trifluoroethanol 1053.75
    methyl butyrate 4965.86

    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