Benzotrichloride

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  • Identifiers

    CAS number
    98-07-7

    Molecular formula
    C7H5Cl3

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

    Safety labels

    Corrosive
    Corrosive

    Acute Toxic
    Acute Toxic

    Health Hazard
    Health

  • Odor profile

    Floral 57.93%
    Rose 40.45%
    Balsamic 36.85%
    Sweet 36.08%
    Green 32.11%
    Fresh 26.26%
    Woody 26.02%
    Fruity 23.19%
    Herbal 23.11%
    Odorless 22.96%

    Scent© AI

  • Properties

    XLogP3-AA
    3.7

    Molecular weight
    195.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Melting point expt.

    • 23 °F (EPA, 1998)
    • -5.0 °C
    • -5 °C
    • 23 °F

    Boiling point

    • 429.4 °F at 760 mmHg (EPA, 1998)
    • 220.8 °C AT 760 MM HG; 129 °C AT 60 MM HG; 105 °C AT 25 MM HG
    • 221 °C
    • 429.4 °F

    Flash point est.
    93.01 ˚C

    Flash point expt.

    • 260 °F (EPA, 1998)
    • 260 °F (127 °C) (CLOSED CUP)
    • > 247 °C (Cleveland open cup)
    • 108 °C c.c.
    • 260 °F

    Solubility expt.

    • Decomposes (NTP, 1992)
    • ... Soluble in ... diethyl ether ... .
    • Water solubility = 53 mg/L at 5 °C
    • Solubility in water: reaction

  • Synonyms

    • BENZOTRICHLORIDE
    • 98-07-7
    • (Trichloromethyl)benzene
    • Trichloromethylbenzene
    • alpha,alpha,alpha-Trichlorotoluene
    • Phenylchloroform
    • TRICHLOROTOLUENE
    • Toluene trichloride
    • Benzenyl trichloride
    • Benzyl trichloride
    • 1-(Trichloromethyl)benzene
    • Benzylidyne chloride
    • Benzene, (trichloromethyl)-
    • Phenyltrichloromethane
    • Trichlorophenylmethane
    • Phenyl chloroform
    • Benzoic trichloride
    • Trichlormethylbenzol
    • Triclorometilbenzene
    • Triclorotoluene
    • Trichloormethylbenzeen
    • Chlorure de benzenyle
    • Benzenyl chloride
    • Benzotricloruro
    • RCRA waste number U023
    • Benzene, trichloromethyl-
    • Benzotricloruro [Spanish]
    • Triclorotoluene [Italian]
    • Trichlormethylbenzol [German]
    • NSC 14663
    • Trichloormethylbenzeen [Dutch]
    • Triclorometilbenzene [Italian]
    • a,a,a-Trichlorotoluene
    • Chlorure de benzylidyne
    • CCRIS 1292
    • Chlorure de benzenyle [French]
    • Chlorure de benzylidyne [French]
    • HSDB 2076
    • AI3-02583
    • EINECS 202-634-5
    • U62VHG99AM
    • UN2226
    • Toluene, alpha,alpha,alpha,-trichloro-
    • BRN 0508152
    • DTXSID1020148
    • CHEBI:82274
    • EINECS 250-252-2
    • MFCD00000786
    • NSC-14663
    • Toluene, alpha,alpha,alpha-trichloro-
    • BENZOTRICHLORIDE [MI]
    • DTXCID30148
    • BENZOTRICHLORIDE [HSDB]
    • 30583-33-6
    • EC 202-634-5
    • 4-05-00-00820 (Beilstein Handbook Reference)
    • NSC14663
    • Benzotricloruro (Spanish)
    • Toluene, .alpha.,.alpha.,.alpha.-trichloro-
    • TRICLOROTOLUENE (ITALIAN)
    • Chlorure de benzylidyne (French)
    • TRICHLORMETHYLBENZOL (GERMAN)
    • TRICHLOORMETHYLBENZEEN (DUTCH)
    • TRICLOROMETILBENZENE (ITALIAN)
    • CHLORURE DE BENZENYLE (FRENCH)
    • CAS-98-07-7
    • Methyltrichlorobenzene
    • ALPHA,ALPHA,ALPHA-TRICHLOROTOLUENE-D5
    • benzene,(trichloromethyl)-
    • RCRA waste no. U023
    • UNII-U62VHG99AM
    • benzotrichlorid
    • omega,omega,omega-Trichlorotoluene
    • Benzene, trichloromethyl
    • WLN: GXGGR
    • ?,?,?-Trichlorotoluene
    • 1(Trichloromethyl)benzene
    • benzene (trichloromethyl)-
    • Benzene, (trichloromethyl)
    • PHENYL TRICHOROMETHANE
    • 61878-57-7
    • MLS001055387
    • SCHEMBL522316
    • CHEMBL1347516
    • .alpha.,.alpha.-Trichlorotoluene
    • .omega.,.omega.-Trichlorotoluene
    • DTXSID501061113
    • HMS3039D05
    • alpha, alpha,alpha-Trichlorotoluene
    • 1-(TRICHLOROMETHYL) BENZENE
    • TDA23245
    • Toluene, alpha,alpha,alpha,trichloro
    • Toluene,.alpha.,.alpha.-trichloro-
    • Tox21_201290
    • Tox21_300181
    • STL280431
    • Toluene,.alpha.,.alpha.,-trichloro-
    • AKOS000120182
    • FB12169
    • UN 2226
    • alpha , alpha , alpha -Trichlorotoluene
    • alpha,alpha,alpha-Trichlorotoluene, 98%
    • NCGC00090931-01
    • NCGC00090931-02
    • NCGC00090931-03
    • NCGC00090931-04
    • NCGC00254133-01
    • NCGC00258842-01
    • .alpha.,.alpha.,.alpha.-Trichlorotoluene
    • .omega.,.omega.,.omega.-Trichlorotoluene
    • Benzotrichloride [UN2226] [Corrosive]
    • LS-13253
    • SMR000677940
    • DB-080489
    • DB-309453
    • TOLUENE, ALPHA,ALPHA,ALPHA-TRICHLORO
    • NS00004266
    • T0399
    • EN300-19413
    • .alpha.,.alpha.,.alpha.-Trichloromethylbenzene
    • C19166
    • A845800
    • Q426111
    • alpha,alpha,alpha-Trichlorotoluene, analytical standard
    • alpha,alpha,alpha-Trichlorotoluene, purum, >=97.0% (GC)
    • alpha,alpha,alpha-Trichlorotoluene 100 microg/mL in Acetonitrile
    • 202-634-5
    • 250-252-2

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 62.55
    methanol 37.32
    isopropanol 62.48
    water 0.03
    ethyl acetate 442.05
    n-propanol 78.93
    acetone 532.33
    n-butanol 98.16
    acetonitrile 194.68
    DMF 1167.51
    toluene 664.27
    isobutanol 76.23
    1,4-dioxane 723.99
    methyl acetate 474.57
    THF 1182.66
    2-butanone 556.48
    n-pentanol 98.95
    sec-butanol 103.29
    n-hexane 53.63
    ethylene glycol 13.28
    NMP 1179.38
    cyclohexane 100.87
    DMSO 398.62
    n-butyl acetate 405.48
    n-octanol 138.17
    chloroform 921.71
    n-propyl acetate 319.18
    acetic acid 106.71
    dichloromethane 844.22
    cyclohexanone 898.88
    propylene glycol 24.54
    isopropyl acetate 309.9
    DMAc 923.83
    2-ethoxyethanol 164.95
    isopentanol 110.67
    n-heptane 68.78
    ethyl formate 242.55
    1,2-dichloroethane 676.77
    n-hexanol 167.83
    2-methoxyethanol 212.88
    isobutyl acetate 219.93
    tetrachloromethane 173.83
    n-pentyl acetate 304.25
    transcutol 690.48
    n-heptanol 114.31
    ethylbenzene 341.74
    MIBK 319.06
    2-propoxyethanol 284.54
    tert-butanol 112.85
    MTBE 332.72
    2-butoxyethanol 195.85
    propionic acid 110.29
    o-xylene 380.03
    formic acid 20.38
    diethyl ether 308.31
    m-xylene 401.06
    p-xylene 415.43
    chlorobenzene 648.44
    dimethyl carbonate 283.23
    n-octane 43.64
    formamide 62.73
    cyclopentanone 1149.93
    2-pentanone 484.23
    anisole 628.05
    cyclopentyl methyl ether 613.55
    gamma-butyrolactone 954.77
    1-methoxy-2-propanol 207.01
    pyridine 942.61
    3-pentanone 456.66
    furfural 1027.87
    n-dodecane 33.77
    diethylene glycol 138.89
    diisopropyl ether 156.05
    tert-amyl alcohol 156.16
    acetylacetone 692.12
    n-hexadecane 40.24
    acetophenone 573.69
    methyl propionate 408.89
    isopentyl acetate 344.88
    trichloroethylene 1569.99
    n-nonanol 132.02
    cyclohexanol 197.19
    benzyl alcohol 297.43
    2-ethylhexanol 175.27
    isooctanol 109.61
    dipropyl ether 256.98
    1,2-dichlorobenzene 597.16
    ethyl lactate 121.71
    propylene carbonate 528.4
    n-methylformamide 220.79
    2-pentanol 109.21
    n-pentane 45.08
    1-propoxy-2-propanol 249.33
    1-methoxy-2-propyl acetate 415.3
    2-(2-methoxypropoxy) propanol 263.0
    mesitylene 247.57
    ε-caprolactone 722.93
    p-cymene 202.27
    epichlorohydrin 1119.84
    1,1,1-trichloroethane 757.79
    2-aminoethanol 31.79
    morpholine-4-carbaldehyde 1027.41
    sulfolane 1016.66
    2,2,4-trimethylpentane 42.51
    2-methyltetrahydrofuran 822.82
    n-hexyl acetate 394.43
    isooctane 35.68
    2-(2-butoxyethoxy)ethanol 310.77
    sec-butyl acetate 248.93
    tert-butyl acetate 393.03
    decalin 83.66
    glycerin 41.81
    diglyme 699.77
    acrylic acid 117.42
    isopropyl myristate 185.8
    n-butyric acid 186.29
    acetyl acetate 328.53
    di(2-ethylhexyl) phthalate 163.64
    ethyl propionate 316.42
    nitromethane 436.53
    1,2-diethoxyethane 440.53
    benzonitrile 524.39
    trioctyl phosphate 119.21
    1-bromopropane 356.23
    gamma-valerolactone 1209.51
    n-decanol 105.28
    triethyl phosphate 162.01
    4-methyl-2-pentanol 89.4
    propionitrile 191.39
    vinylene carbonate 504.59
    1,1,2-trichlorotrifluoroethane 525.22
    DMS 377.54
    cumene 197.97
    2-octanol 113.03
    2-hexanone 369.12
    octyl acetate 214.57
    limonene 282.77
    1,2-dimethoxyethane 583.13
    ethyl orthosilicate 159.0
    tributyl phosphate 142.97
    diacetone alcohol 342.17
    N,N-dimethylaniline 415.32
    acrylonitrile 286.63
    aniline 372.72
    1,3-propanediol 59.71
    bromobenzene 830.04
    dibromomethane 559.3
    1,1,2,2-tetrachloroethane 1023.25
    2-methyl-cyclohexyl acetate 280.47
    tetrabutyl urea 223.17
    diisobutyl methanol 121.14
    2-phenylethanol 345.11
    styrene 450.01
    dioctyl adipate 234.72
    dimethyl sulfate 462.38
    ethyl butyrate 329.42
    methyl lactate 149.75
    butyl lactate 179.51
    diethyl carbonate 202.85
    propanediol butyl ether 170.93
    triethyl orthoformate 222.68
    p-tert-butyltoluene 210.58
    methyl 4-tert-butylbenzoate 392.84
    morpholine 647.46
    tert-butylamine 87.38
    n-dodecanol 87.83
    dimethoxymethane 604.02
    ethylene carbonate 359.25
    cyrene 321.53
    2-ethoxyethyl acetate 411.56
    2-ethylhexyl acetate 327.07
    1,2,4-trichlorobenzene 696.02
    4-methylpyridine 1078.02
    dibutyl ether 251.2
    2,6-dimethyl-4-heptanol 121.14
    DEF 664.56
    dimethyl isosorbide 597.36
    tetrachloroethylene 630.09
    eugenol 352.73
    triacetin 363.71
    span 80 239.02
    1,4-butanediol 36.29
    1,1-dichloroethane 567.64
    2-methyl-1-pentanol 125.63
    methyl formate 267.97
    2-methyl-1-butanol 111.93
    n-decane 52.22
    butyronitrile 229.67
    3,7-dimethyl-1-octanol 157.37
    1-chlorooctane 177.26
    1-chlorotetradecane 82.5
    n-nonane 52.76
    undecane 40.59
    tert-butylcyclohexane 72.2
    cyclooctane 58.29
    cyclopentanol 212.9
    tetrahydropyran 649.72
    tert-amyl methyl ether 341.25
    2,5,8-trioxanonane 491.24
    1-hexene 164.62
    2-isopropoxyethanol 157.57
    2,2,2-trifluoroethanol 63.97
    methyl butyrate 414.07

    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