Benzoyl chloride

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  • Identifiers

    CAS number
    98-88-4

    Molecular formula
    C7H5ClO

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

    Safety labels

    Corrosive
    Corrosive

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Balsamic 57.46%
    Sweet 53.07%
    Honey 45.89%
    Floral 44.95%
    Phenolic 41.39%
    Powdery 38.13%
    Almond 36.7%
    Bitter 35.68%
    Nutty 33.07%
    Cherry 31.54%

     

    Flavor
    Balsam 34.75%
    Phenolic 33.98%
    Nutty 32.4%
    Odorless 32.29%
    Mild 30.1%
    Honey 29.48%
    Faint 29.14%
    Urine 25.41%
    Balsamic 23.89%
    Bitter 23.19%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.9

    pKa est.
    6.29 (neutral)

    Molecular weight
    140.56 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Melting point expt.

    • 30.2 °F (NTP, 1992)
    • -0.5 °C
    • -1 °C
    • 30.2 °F

    Boiling point

    • 387 °F at 760 mmHg (NTP, 1992)
    • 201 °C
    • BP: 197.2 °C at 760 mm Hg
    • 197.2 °C
    • 387 °F

    Flash point

    • 73.39 ˚C est.
    • 162 °F (NTP, 1992)
    • 68 °C
    • 72 °C (162 °F) - closed cup
    • 162 °F (72 °C)(open cup)
    • 68 °C (closed cup)
    • 72 °C c.c.
    • 162 °F

    Solubility expt.

    • Decomposes (NTP, 1992)
    • Decomposed by water, alcohol
    • Miscible with ethyl ether; soluble in benzene, carbon tetrachloride, carbon disulfide
    • Miscible with ether, benzene, carbon disulfide, oils
    • Soluble in ether and carbon disulfide
    • Solubility in water: reaction

  • Synonyms

    • BENZOYL CHLORIDE
    • 98-88-4
    • Benzenecarbonyl chloride
    • Benzoic acid, chloride
    • Benzoylchloride
    • alpha-Chlorobenzaldehyde
    • benzoic acid chloride
    • Benzaldehyde, alpha-chloro-
    • CCRIS 802
    • HSDB 383
    • EINECS 202-710-8
    • UNII-VTY8706W36
    • BRN 0471389
    • DTXSID9026631
    • CHEBI:82275
    • BenzoylChloride-13C7
    • VTY8706W36
    • Benzoyl Chloride-13C6
    • Benzaldehyde, .alpha.-chloro-
    • DTXCID106631
    • EC 202-710-8
    • 4-09-00-00721 (Beilstein Handbook Reference)
    • benzoylchlorid
    • Cloruro de benzoilo
    • Benzoyl chloride, ReagentPlus(R), >=99%
    • UN1736
    • benzoyl chlorid
    • benzoyl choride
    • bezoyl chloride
    • benzoic chloride
    • BzCl
    • benzoyl chloride-
    • PhCOCl
    • Bz-Cl
    • MFCD00000653
    • Benzoyl chloride [UN1736] [Corrosive]
    • .alpha.-Chlorobenzaldehyde
    • Benzaldehyde, |A-chloro-
    • SCHEMBL1241
    • BENZOIC ACID,CHLORIDE
    • BENZOYL CHLORIDE [MI]
    • Benzoyl Chloride, ACS reagent
    • BENZOYL CHLORIDE [HSDB]
    • CHEMBL2260719
    • Benzoyl chloride, AR, >=99%
    • Benzoyl chloride, LR, >=99%
    • CS-B1785
    • RKA30867
    • Tox21_200431
    • STL264120
    • Benzoyl chloride, ACS reagent, 99%
    • AKOS000121308
    • FB01298
    • UN 1736
    • CAS-98-88-4
    • Benzoyl chloride, purum, >=99% (GC)
    • Benzoyl chloride, ReagentPlus(R), 99%
    • NCGC00248610-01
    • NCGC00257985-01
    • Benzoyl chloride, p.a., 98-100.5%
    • PS-10801
    • DB-002645
    • DB-051009
    • B0105
    • DIBENZOYL CHLORIDE (BENZOYL CHLORIDE)
    • NS00008514
    • Benzoyl chloride, SAJ first grade, >=98.0%
    • C19168
    • A845919
    • Q412825
    • InChI=1/C7H5ClO/c8-7(9)6-4-2-1-3-5-6/h1-5
    • 202-710-8

  • Applications

    Benzoyl chloride (CAS 98-88-4) is a reactive acylating agent used primarily as an intermediate in organic synthesis to introduce the benzoyl group onto amines and alcohols, forming amides and benzoate esters; it is employed to produce benzoate esters for fragrance and cosmetic applications (for example benzyl benzoate) and other benzoyl derivatives; it serves as a precursor for pharmaceutical and agrochemical intermediates; it is also used in coatings, inks, and resin formulations by acylating hydroxyl-containing substrates, and for benzoylation to protect alcohol/phenol groups in synthesis; use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 285.75
    methanol 273.33
    isopropanol 230.42
    water 0.97
    ethyl acetate 744.66
    n-propanol 256.46
    acetone 1132.71
    n-butanol 256.31
    acetonitrile 877.21
    DMF 3756.71
    toluene 434.7
    isobutanol 203.57
    1,4-dioxane 819.97
    methyl acetate 1059.33
    THF 963.19
    2-butanone 1104.13
    n-pentanol 210.71
    sec-butanol 292.59
    n-hexane 44.08
    ethylene glycol 84.96
    NMP 1670.69
    cyclohexane 50.32
    DMSO 1096.97
    n-butyl acetate 531.11
    n-octanol 262.77
    chloroform 1251.2
    n-propyl acetate 553.95
    acetic acid 433.81
    dichloromethane 1135.77
    cyclohexanone 972.36
    propylene glycol 104.26
    isopropyl acetate 401.75
    DMAc 2091.99
    2-ethoxyethanol 421.81
    isopentanol 242.62
    n-heptane 38.52
    ethyl formate 495.58
    1,2-dichloroethane 1013.4
    n-hexanol 268.22
    2-methoxyethanol 687.65
    isobutyl acetate 285.23
    tetrachloromethane 152.13
    n-pentyl acetate 364.17
    transcutol 2867.41
    n-heptanol 182.45
    ethylbenzene 286.89
    MIBK 376.34
    2-propoxyethanol 506.71
    tert-butanol 293.63
    MTBE 404.07
    2-butoxyethanol 380.62
    propionic acid 395.53
    o-xylene 267.39
    formic acid 140.46
    diethyl ether 425.57
    m-xylene 282.13
    p-xylene 315.89
    chlorobenzene 557.55
    dimethyl carbonate 445.95
    n-octane 27.83
    formamide 441.71
    cyclopentanone 1206.62
    2-pentanone 751.57
    anisole 580.99
    cyclopentyl methyl ether 466.98
    gamma-butyrolactone 1205.1
    1-methoxy-2-propanol 522.71
    pyridine 1234.65
    3-pentanone 596.48
    furfural 1221.65
    n-dodecane 28.01
    diethylene glycol 354.23
    diisopropyl ether 136.03
    tert-amyl alcohol 323.85
    acetylacetone 792.36
    n-hexadecane 32.04
    acetophenone 566.11
    methyl propionate 748.18
    isopentyl acetate 398.58
    trichloroethylene 2316.14
    n-nonanol 225.18
    cyclohexanol 269.28
    benzyl alcohol 376.64
    2-ethylhexanol 208.89
    isooctanol 157.83
    dipropyl ether 223.95
    1,2-dichlorobenzene 508.55
    ethyl lactate 231.07
    propylene carbonate 613.18
    n-methylformamide 1066.39
    2-pentanol 226.93
    n-pentane 34.48
    1-propoxy-2-propanol 393.63
    1-methoxy-2-propyl acetate 494.38
    2-(2-methoxypropoxy) propanol 445.13
    mesitylene 164.2
    ε-caprolactone 790.9
    p-cymene 131.47
    epichlorohydrin 1358.94
    1,1,1-trichloroethane 866.11
    2-aminoethanol 163.36
    morpholine-4-carbaldehyde 1343.54
    sulfolane 1185.4
    2,2,4-trimethylpentane 28.99
    2-methyltetrahydrofuran 723.44
    n-hexyl acetate 590.56
    isooctane 26.23
    2-(2-butoxyethoxy)ethanol 687.19
    sec-butyl acetate 328.02
    tert-butyl acetate 412.48
    decalin 48.53
    glycerin 172.87
    diglyme 1367.65
    acrylic acid 408.93
    isopropyl myristate 199.22
    n-butyric acid 455.81
    acetyl acetate 417.28
    di(2-ethylhexyl) phthalate 147.51
    ethyl propionate 462.48
    nitromethane 1537.37
    1,2-diethoxyethane 680.32
    benzonitrile 595.43
    trioctyl phosphate 126.26
    1-bromopropane 458.98
    gamma-valerolactone 1262.84
    n-decanol 169.39
    triethyl phosphate 162.31
    4-methyl-2-pentanol 152.1
    propionitrile 548.66
    vinylene carbonate 622.66
    1,1,2-trichlorotrifluoroethane 804.13
    DMS 528.39
    cumene 154.89
    2-octanol 169.06
    2-hexanone 574.02
    octyl acetate 258.38
    limonene 174.6
    1,2-dimethoxyethane 933.72
    ethyl orthosilicate 145.09
    tributyl phosphate 163.63
    diacetone alcohol 495.78
    N,N-dimethylaniline 385.84
    acrylonitrile 931.27
    aniline 389.69
    1,3-propanediol 238.16
    bromobenzene 585.42
    dibromomethane 716.52
    1,1,2,2-tetrachloroethane 1523.54
    2-methyl-cyclohexyl acetate 235.74
    tetrabutyl urea 249.91
    diisobutyl methanol 128.18
    2-phenylethanol 355.0
    styrene 377.11
    dioctyl adipate 261.53
    dimethyl sulfate 661.6
    ethyl butyrate 358.42
    methyl lactate 341.4
    butyl lactate 297.06
    diethyl carbonate 247.43
    propanediol butyl ether 477.42
    triethyl orthoformate 222.07
    p-tert-butyltoluene 127.87
    methyl 4-tert-butylbenzoate 389.55
    morpholine 930.49
    tert-butylamine 186.67
    n-dodecanol 130.03
    dimethoxymethane 937.1
    ethylene carbonate 439.79
    cyrene 327.06
    2-ethoxyethyl acetate 535.83
    2-ethylhexyl acetate 326.73
    1,2,4-trichlorobenzene 596.16
    4-methylpyridine 1183.73
    dibutyl ether 347.19
    2,6-dimethyl-4-heptanol 128.18
    DEF 1203.37
    dimethyl isosorbide 622.06
    tetrachloroethylene 929.95
    eugenol 435.14
    triacetin 497.73
    span 80 349.28
    1,4-butanediol 115.16
    1,1-dichloroethane 916.54
    2-methyl-1-pentanol 213.81
    methyl formate 790.38
    2-methyl-1-butanol 234.03
    n-decane 44.49
    butyronitrile 488.47
    3,7-dimethyl-1-octanol 244.43
    1-chlorooctane 195.66
    1-chlorotetradecane 74.4
    n-nonane 43.87
    undecane 34.24
    tert-butylcyclohexane 45.65
    cyclooctane 25.28
    cyclopentanol 299.83
    tetrahydropyran 623.06
    tert-amyl methyl ether 360.74
    2,5,8-trioxanonane 846.92
    1-hexene 189.86
    2-isopropoxyethanol 309.59
    2,2,2-trifluoroethanol 199.38
    methyl butyrate 660.7

    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