Benzotrifluoride

Overview IFRA Request a quote

  • Identifiers

    CAS number
    98-08-8

    Molecular formula
    C7H5F3

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

    Safety labels

    Flammable
    Flammable

    Environmental Hazard
    Environmental

  • Odor profile

    Floral 39.37%
    Balsamic 29.02%
    Odorless 28.75%
    Sweet 28.31%
    Rose 25.6%
    Green 25.15%
    Animal 23.43%
    Fruity 20.87%
    Earthy 20.86%
    Herbal 20.76%

    Scent© AI

  • Properties

    XLogP3-AA
    3.0

    Molecular weight
    146.11 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Melting point expt.

    • -20.4 °F (NTP, 1992)
    • -29.05 °C
    • Heat of fusion at melting point = 1.3782X10+7 J/kmol

    Boiling point

    • 208 to 210 °F at 760 mmHg (NTP, 1992)
    • 103.46 °C

    Flash point est.
    9.78 ˚C

    Flash point expt.

    • 54 °F (NTP, 1992)
    • 54 °F (12 °C) (CLOSED CUP)

    Solubility expt.

    • less than 1 mg/mL at 70 °F (NTP, 1992)
    • SOL IN ALL PROPORTIONS IN ETHANOL, BENZENE, ETHER, ACETONE
    • Miscible in n-heptane, carbon tetrachloride.
    • Water solubility = 451.5 mg/L at 25 °C

  • Synonyms

    • BENZOTRIFLUORIDE
    • 98-08-8
    • (Trifluoromethyl)benzene
    • Trifluoromethylbenzene
    • alpha,alpha,alpha-Trifluorotoluene
    • Benzene, (trifluoromethyl)-
    • Phenylfluoroform
    • Benzylidyne fluoride
    • Benzenyl fluoride
    • a,a,a-Trifluorotoluene
    • USAF MA-16
    • Toluene trifluoride
    • PhCF3
    • NSC 8038
    • CF3Ph
    • Trifluoromethyl-benzene
    • UN2338
    • CCRIS 2808
    • Trifluoro(phenyl)methane
    • HSDB 2077
    • EINECS 202-635-0
    • Toluene, alpha,alpha,alpha-trifluoro-
    • C6H5CF3
    • BRN 1906908
    • omega-Trifluorotoluene
    • DTXSID2024589
    • CHEBI:36810
    • AI3-14870
    • UNII-49R6421K89
    • NSC-8038
    • Toluene, .alpha.,.alpha.,.alpha.-trifluoro-
    • BENZOTRIFLUORIDE [MI]
    • .alpha.,.alpha.,.alpha.-Trifluorotoluene
    • DTXCID404589
    • 49R6421K89
    • 4-05-00-00802 (Beilstein Handbook Reference)
    • TOLUENE, .ALPHA.-TRIFLUORO-
    • 1',1',1'-TRIFLUOROTOLUENE
    • UN 2338
    • UN-2338
    • (1,1',1''-TRIFLUOROMETHYL)BENZENE
    • (trifluoromethyl)-benzene
    • MFCD00000372
    • trifluortoluol
    • trifluoro-toluene
    • aaa-Trifluorotoluene
    • PHENYFLUOROFORM
    • trifluoromethyl benzene
    • OPHENYLFLUOROFORM
    • 4-trifluoromethylbenzene
    • trifluoro methyl benzene
    • WLN: FXFFR
    • .omega.-Trifluorotoluene
    • Benzene, (trifluoromethyl)
    • SCHEMBL8692
    • CHEMBL15897
    • alpha,alpha,alphatrifluorotoluene
    • .alpha.,.alpha.-Trifluorotoluene
    • alpha,alpha.alpha-trifluorotoluene
    • NSC8038
    • TOLUENE, ALPHA-TRIFLUORO-
    • Toluene, alpha,alpha,alphatrifluoro
    • alpha, alpha, alpha-trifluorotoluene
    • Tox21_200954
    • STL453680
    • AKOS000120183
    • CAS-98-08-8
    • alpha , alpha , alpha -Trifluorotoluene
    • NCGC00091831-01
    • NCGC00091831-02
    • NCGC00258507-01
    • PS-11886
    • alpha,alpha,alpha-Trifluorotoluene, >=99%
    • NS00041193
    • T0439
    • EN300-19414
    • Benzotrifluoride [UN2338] [Flammable liquid]
    • A845805
    • Q409755
    • alpha,alpha,alpha-Trifluorotoluene, anhydrous, >=99%
    • F0001-2313
    • Z104473746
    • alpha,alpha,alpha-Trifluorotoluene 2000 microg/mL in Methanol

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 8041.07
    methanol 10540.88
    isopropanol 5245.97
    water 14.08
    ethyl acetate 7248.65
    n-propanol 4539.51
    acetone 12623.18
    n-butanol 4756.08
    acetonitrile 11227.52
    DMF 20863.51
    toluene 3648.19
    isobutanol 2740.14
    1,4-dioxane 7137.5
    methyl acetate 7143.61
    THF 11314.51
    2-butanone 8266.8
    n-pentanol 3187.5
    sec-butanol 4662.23
    n-hexane 692.09
    ethylene glycol 1609.58
    NMP 5827.76
    cyclohexane 644.88
    DMSO 13059.43
    n-butyl acetate 2323.32
    n-octanol 2851.85
    chloroform 3701.2
    n-propyl acetate 2885.38
    acetic acid 2954.53
    dichloromethane 4639.05
    cyclohexanone 4448.87
    propylene glycol 1318.0
    isopropyl acetate 3340.41
    DMAc 7594.89
    2-ethoxyethanol 6334.38
    isopentanol 3547.88
    n-heptane 486.58
    ethyl formate 4045.87
    1,2-dichloroethane 5531.2
    n-hexanol 2749.65
    2-methoxyethanol 12568.65
    isobutyl acetate 822.53
    tetrachloromethane 610.86
    n-pentyl acetate 2579.72
    transcutol 17215.85
    n-heptanol 1673.33
    ethylbenzene 1854.99
    MIBK 3450.91
    2-propoxyethanol 5349.03
    tert-butanol 4225.87
    MTBE 4522.54
    2-butoxyethanol 3276.02
    propionic acid 2198.71
    o-xylene 1965.34
    formic acid 1940.41
    diethyl ether 9002.68
    m-xylene 2406.66
    p-xylene 1380.56
    chlorobenzene 1862.57
    dimethyl carbonate 2759.48
    n-octane 377.17
    formamide 6183.96
    cyclopentanone 5754.53
    2-pentanone 8460.03
    anisole 3572.13
    cyclopentyl methyl ether 5116.75
    gamma-butyrolactone 5105.97
    1-methoxy-2-propanol 8121.04
    pyridine 6572.94
    3-pentanone 4997.39
    furfural 4812.12
    n-dodecane 295.47
    diethylene glycol 3949.37
    diisopropyl ether 1777.31
    tert-amyl alcohol 3921.6
    acetylacetone 6785.13
    n-hexadecane 327.6
    acetophenone 2487.0
    methyl propionate 5977.19
    isopentyl acetate 1448.92
    trichloroethylene 6776.19
    n-nonanol 2422.92
    cyclohexanol 2584.13
    benzyl alcohol 2346.31
    2-ethylhexanol 1232.53
    isooctanol 1041.6
    dipropyl ether 2145.7
    1,2-dichlorobenzene 1485.04
    ethyl lactate 1210.0
    propylene carbonate 2057.69
    n-methylformamide 10156.34
    2-pentanol 4112.93
    n-pentane 997.47
    1-propoxy-2-propanol 2924.14
    1-methoxy-2-propyl acetate 2274.22
    2-(2-methoxypropoxy) propanol 2493.13
    mesitylene 1352.54
    ε-caprolactone 3703.92
    p-cymene 634.3
    epichlorohydrin 8811.61
    1,1,1-trichloroethane 2946.64
    2-aminoethanol 2620.58
    morpholine-4-carbaldehyde 7756.64
    sulfolane 4480.64
    2,2,4-trimethylpentane 264.13
    2-methyltetrahydrofuran 6694.44
    n-hexyl acetate 4012.46
    isooctane 261.41
    2-(2-butoxyethoxy)ethanol 5316.33
    sec-butyl acetate 1565.53
    tert-butyl acetate 2850.47
    decalin 294.35
    glycerin 1637.95
    diglyme 8431.32
    acrylic acid 2047.31
    isopropyl myristate 1221.6
    n-butyric acid 3188.71
    acetyl acetate 2780.0
    di(2-ethylhexyl) phthalate 622.27
    ethyl propionate 2938.29
    nitromethane 11711.35
    1,2-diethoxyethane 5198.81
    benzonitrile 2864.96
    trioctyl phosphate 642.4
    1-bromopropane 3735.14
    gamma-valerolactone 6595.63
    n-decanol 1704.58
    triethyl phosphate 525.43
    4-methyl-2-pentanol 1764.87
    propionitrile 5640.04
    vinylene carbonate 1922.79
    1,1,2-trichlorotrifluoroethane 3144.37
    DMS 2178.56
    cumene 882.9
    2-octanol 1672.39
    2-hexanone 3590.62
    octyl acetate 1759.54
    limonene 835.09
    1,2-dimethoxyethane 10211.22
    ethyl orthosilicate 509.26
    tributyl phosphate 731.66
    diacetone alcohol 3808.12
    N,N-dimethylaniline 2209.18
    acrylonitrile 7503.31
    aniline 2719.49
    1,3-propanediol 3806.45
    bromobenzene 1877.0
    dibromomethane 3666.63
    1,1,2,2-tetrachloroethane 4645.45
    2-methyl-cyclohexyl acetate 703.31
    tetrabutyl urea 1207.25
    diisobutyl methanol 758.53
    2-phenylethanol 1897.64
    styrene 2207.58
    dioctyl adipate 1206.32
    dimethyl sulfate 2893.29
    ethyl butyrate 1594.55
    methyl lactate 2462.16
    butyl lactate 1438.8
    diethyl carbonate 898.45
    propanediol butyl ether 3304.93
    triethyl orthoformate 819.25
    p-tert-butyltoluene 612.36
    methyl 4-tert-butylbenzoate 1701.42
    morpholine 9247.31
    tert-butylamine 2406.57
    n-dodecanol 1177.56
    dimethoxymethane 12689.29
    ethylene carbonate 1663.73
    cyrene 1169.01
    2-ethoxyethyl acetate 3544.59
    2-ethylhexyl acetate 1021.94
    1,2,4-trichlorobenzene 1529.41
    4-methylpyridine 6862.57
    dibutyl ether 2850.36
    2,6-dimethyl-4-heptanol 758.53
    DEF 9568.87
    dimethyl isosorbide 2854.03
    tetrachloroethylene 3082.9
    eugenol 2097.67
    triacetin 1909.87
    span 80 1746.3
    1,4-butanediol 1516.18
    1,1-dichloroethane 4374.64
    2-methyl-1-pentanol 2327.73
    methyl formate 6783.12
    2-methyl-1-butanol 3230.23
    n-decane 526.02
    butyronitrile 6016.33
    3,7-dimethyl-1-octanol 1665.23
    1-chlorooctane 1594.47
    1-chlorotetradecane 598.66
    n-nonane 528.06
    undecane 385.7
    tert-butylcyclohexane 241.09
    cyclooctane 377.62
    cyclopentanol 2566.11
    tetrahydropyran 5964.06
    tert-amyl methyl ether 3927.83
    2,5,8-trioxanonane 5491.38
    1-hexene 2217.74
    2-isopropoxyethanol 3260.0
    2,2,2-trifluoroethanol 974.02
    methyl butyrate 3727.6

    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