Benzal chloride

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  • Identifiers

    CAS number
    98-87-3

    Molecular formula
    C7H6Cl2

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

    Safety labels

    Corrosive
    Corrosive

    Acute Toxic
    Acute Toxic

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Floral 54.54%
    Green 42.16%
    Rose 37.35%
    Sweet 35.32%
    Balsamic 31.28%
    Herbal 30.99%
    Earthy 26.4%
    Fruity 25.35%
    Fresh 24.18%
    Honey 22.59%

     

    Flavor
    Sulfurous 29.29%
    Meaty 29.04%
    Mild 25.54%
    Nitrile 20.36%
    Turnup 20.06%
    Penetrating 19.98%
    Bloody 19.81%
    Odorless 19.66%
    Creosote 19.61%
    Glue 19.47%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    5.44 (weak acid)

    Molecular weight
    161.03 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Melting point expt.

    • 2.48 °F (EPA, 1998)
    • -16.4 °C
    • -17 °C

    Boiling point

    • 401 °F at 760 mmHg (EPA, 1998)
    • 205 °C

    Flash point

    • 84.75 ˚C est.
    • 198 °F (NTP, 1992)
    • 93 °C
    • 93 °C c.c.

    Solubility expt.

    • less than 1 mg/mL at 63 °F (NTP, 1992)
    • INSOL IN WATER
    • SOL IN DILUTE ALKALI
    • > 10% in ethanol
    • > 10% in ether
    • Soluble in most org solvents.
    • Solubility in water: none

  • Synonyms

    • Benzal chloride
    • 98-87-3
    • (DICHLOROMETHYL)BENZENE
    • Dichloromethylbenzene
    • alpha,alpha-Dichlorotoluene
    • Benzylidene chloride
    • Benzene, (dichloromethyl)-
    • Benzyl dichloride
    • Benzylene chloride
    • Chlorobenzal
    • Dichlorophenylmethane
    • Chlorure de benzylidene
    • a,a-dichlorotoluene
    • RCRA waste number U017
    • 29797-40-8
    • Benzene, dichloromethyl-
    • NSC 7915
    • Benzylidene dichloride
    • .alpha.,.alpha.-Dichlorotoluene
    • DTXSID6025014
    • CHEBI:82273
    • NSC-7915
    • Toluene, .alpha.,.alpha.-dichloro-
    • 222447TR16
    • DTXCID405014
    • CAS-98-87-3
    • CCRIS 959
    • Toluene, alpha,alpha-dichloro-
    • Cloruro de bencilideno
    • Chlorure de benzylidene [French]
    • Cloruro de bencilideno [Spanish]
    • HSDB 5322
    • EINECS 202-709-2
    • UN1886
    • RCRA waste no. U017
    • benzalchlorid
    • BRN 1099407
    • AI3-28597
    • UNII-222447TR16
    • chlorobenzyl chloride
    • EINECS 249-854-8
    • Benzal chloride???
    • ?,?-dichlorotoluene
    • M012
    • WLN: GYGR
    • 1-(dichloromethyl)benzene
    • alpha-alpha-Dichlorotoluene
    • EC 202-709-2
    • EC 249-854-8
    • SCHEMBL28353
    • BENZAL CHLORIDE [MI]
    • 4-05-00-00817 (Beilstein Handbook Reference)
    • alpha , alpha -Dichlorotoluene
    • BENZAL CHLORIDE [HSDB]
    • .alpha.,.alpha.-Dichlortoluene
    • CHEMBL1412576
    • NSC7915
    • alpha,alpha-Dichlorotoluene, 95%
    • ALPHA,ALPHA-DICHLORO-TOLUENE
    • Tox21_201313
    • Tox21_300171
    • AKOS015902605
    • FS-4304
    • UN 1886
    • NCGC00091362-01
    • NCGC00091362-02
    • NCGC00091362-03
    • NCGC00254144-01
    • NCGC00258865-01
    • FB138878
    • Benzylidene chloride [UN1886] [Poison]
    • DB-369869
    • B1414
    • NS00001507
    • C19165
    • EN300-24496449
    • Q419420
    • alpha,alpha-Dichlorotoluene, PESTANAL(R), analytical standard
    • InChI=1/C7H6Cl2/c8-7(9)6-4-2-1-3-5-6/h1-5,7

  • Applications

    Benzal chloride (CAS 98-87-3) is mainly used as an organic intermediate and an electrophilic chloromethylating reagent in chemical synthesis. In industrial manufacturing it is employed as a precursor to functionalized resins and polymers, enabling introduction of chloromethyl groups for subsequent crosslinking or derivatization. It is also used as a building block in fragrance chemistry and in the synthesis of pharmaceutical intermediates, supporting routes to aroma compounds and other specialized chemicals. Additional applications include use in coatings, inks, and adhesives formulations as a source of reactive chloromethyl functionality. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 76.57
    methanol 48.15
    isopropanol 70.71
    water 0.16
    ethyl acetate 245.63
    n-propanol 86.09
    acetone 426.48
    n-butanol 95.48
    acetonitrile 168.45
    DMF 574.41
    toluene 347.72
    isobutanol 78.11
    1,4-dioxane 552.81
    methyl acetate 298.28
    THF 713.74
    2-butanone 387.83
    n-pentanol 101.23
    sec-butanol 93.15
    n-hexane 39.29
    ethylene glycol 18.77
    NMP 494.74
    cyclohexane 63.29
    DMSO 320.85
    n-butyl acetate 310.12
    n-octanol 111.19
    chloroform 661.46
    n-propyl acetate 254.37
    acetic acid 125.83
    dichloromethane 623.74
    cyclohexanone 548.07
    propylene glycol 27.02
    isopropyl acetate 165.55
    DMAc 429.97
    2-ethoxyethanol 160.33
    isopentanol 99.8
    n-heptane 56.18
    ethyl formate 163.43
    1,2-dichloroethane 526.85
    n-hexanol 153.8
    2-methoxyethanol 179.92
    isobutyl acetate 186.3
    tetrachloromethane 135.18
    n-pentyl acetate 201.93
    transcutol 958.6
    n-heptanol 96.29
    ethylbenzene 181.16
    MIBK 197.68
    2-propoxyethanol 233.31
    tert-butanol 115.48
    MTBE 202.44
    2-butoxyethanol 180.15
    propionic acid 102.93
    o-xylene 189.92
    formic acid 23.88
    diethyl ether 220.84
    m-xylene 198.66
    p-xylene 226.34
    chlorobenzene 361.09
    dimethyl carbonate 138.81
    n-octane 27.22
    formamide 59.17
    cyclopentanone 626.15
    2-pentanone 300.77
    anisole 363.65
    cyclopentyl methyl ether 324.09
    gamma-butyrolactone 528.75
    1-methoxy-2-propanol 156.64
    pyridine 626.23
    3-pentanone 249.87
    furfural 552.03
    n-dodecane 20.67
    diethylene glycol 141.92
    diisopropyl ether 89.58
    tert-amyl alcohol 123.58
    acetylacetone 374.29
    n-hexadecane 23.87
    acetophenone 326.88
    methyl propionate 211.82
    isopentyl acetate 257.11
    trichloroethylene 1132.23
    n-nonanol 101.36
    cyclohexanol 152.85
    benzyl alcohol 207.7
    2-ethylhexanol 137.35
    isooctanol 90.6
    dipropyl ether 203.14
    1,2-dichlorobenzene 321.74
    ethyl lactate 94.52
    propylene carbonate 310.28
    n-methylformamide 151.68
    2-pentanol 89.67
    n-pentane 30.97
    1-propoxy-2-propanol 203.21
    1-methoxy-2-propyl acetate 251.54
    2-(2-methoxypropoxy) propanol 207.54
    mesitylene 120.96
    ε-caprolactone 412.83
    p-cymene 124.03
    epichlorohydrin 679.96
    1,1,1-trichloroethane 504.68
    2-aminoethanol 39.55
    morpholine-4-carbaldehyde 544.52
    sulfolane 527.03
    2,2,4-trimethylpentane 24.9
    2-methyltetrahydrofuran 479.49
    n-hexyl acetate 255.34
    isooctane 21.86
    2-(2-butoxyethoxy)ethanol 284.05
    sec-butyl acetate 173.14
    tert-butyl acetate 213.77
    decalin 48.92
    glycerin 50.53
    diglyme 635.64
    acrylic acid 104.73
    isopropyl myristate 117.46
    n-butyric acid 156.2
    acetyl acetate 169.86
    di(2-ethylhexyl) phthalate 97.64
    ethyl propionate 186.01
    nitromethane 306.22
    1,2-diethoxyethane 374.51
    benzonitrile 293.29
    trioctyl phosphate 73.11
    1-bromopropane 266.51
    gamma-valerolactone 662.71
    n-decanol 78.03
    triethyl phosphate 110.17
    4-methyl-2-pentanol 70.3
    propionitrile 151.31
    vinylene carbonate 298.73
    1,1,2-trichlorotrifluoroethane 369.94
    DMS 217.18
    cumene 121.59
    2-octanol 83.31
    2-hexanone 288.28
    octyl acetate 134.67
    limonene 166.71
    1,2-dimethoxyethane 452.64
    ethyl orthosilicate 108.7
    tributyl phosphate 91.69
    diacetone alcohol 218.67
    N,N-dimethylaniline 247.61
    acrylonitrile 215.74
    aniline 236.91
    1,3-propanediol 68.98
    bromobenzene 423.06
    dibromomethane 431.78
    1,1,2,2-tetrachloroethane 697.69
    2-methyl-cyclohexyl acetate 185.75
    tetrabutyl urea 136.38
    diisobutyl methanol 95.15
    2-phenylethanol 224.48
    styrene 247.92
    dioctyl adipate 154.64
    dimethyl sulfate 225.93
    ethyl butyrate 218.97
    methyl lactate 97.78
    butyl lactate 138.66
    diethyl carbonate 148.96
    propanediol butyl ether 165.41
    triethyl orthoformate 160.71
    p-tert-butyltoluene 120.35
    methyl 4-tert-butylbenzoate 229.3
    morpholine 493.75
    tert-butylamine 90.63
    n-dodecanol 64.86
    dimethoxymethane 320.54
    ethylene carbonate 222.97
    cyrene 215.6
    2-ethoxyethyl acetate 274.53
    2-ethylhexyl acetate 233.79
    1,2,4-trichlorobenzene 369.62
    4-methylpyridine 554.69
    dibutyl ether 189.93
    2,6-dimethyl-4-heptanol 95.15
    DEF 324.24
    dimethyl isosorbide 383.66
    tetrachloroethylene 498.37
    eugenol 233.32
    triacetin 251.48
    span 80 173.57
    1,4-butanediol 41.27
    1,1-dichloroethane 423.16
    2-methyl-1-pentanol 108.24
    methyl formate 168.24
    2-methyl-1-butanol 94.99
    n-decane 32.89
    butyronitrile 165.65
    3,7-dimethyl-1-octanol 120.05
    1-chlorooctane 120.15
    1-chlorotetradecane 52.94
    n-nonane 33.69
    undecane 24.88
    tert-butylcyclohexane 44.82
    cyclooctane 29.59
    cyclopentanol 156.47
    tetrahydropyran 462.55
    tert-amyl methyl ether 178.55
    2,5,8-trioxanonane 408.16
    1-hexene 132.45
    2-isopropoxyethanol 152.09
    2,2,2-trifluoroethanol 61.24
    methyl butyrate 272.01

    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