Benzeneacetic acid, 4-bromo-

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  • Identifiers

    CAS number
    1878-68-8

    Molecular formula
    C8H7BrO2

    SMILES
    C1=CC(=CC=C1CC(=O)O)Br

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Floral 81.07%
    Honey 68.2%
    Sweet 62.17%
    Animal 45.1%
    Rose 42.94%
    Powdery 42.84%
    Balsamic 35.94%
    Phenolic 35.66%
    Waxy 33.61%
    Fatty 26.78%

     

    Flavor
    Mild 47.32%
    Sweet 42.78%
    Sour 39.86%
    Odorless 38.27%
    Floral 37.93%
    Honey 37.29%
    Waxy 28.88%
    Phenolic 26.78%
    Faint 25.8%
    Honeysuckle 25.2%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    8.18 (weak base)

    Molecular weight
    215.04 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    313°C

    Flash point

    • 151.19 ˚C est.

  • Synonyms

    • 4-Bromophenylacetic acid
    • 1878-68-8
    • 2-(4-Bromophenyl)acetic acid
    • (4-Bromophenyl)acetic acid
    • Benzeneacetic acid, 4-bromo-
    • 4-Bromobenzeneacetic acid
    • P-BROMOPHENYLACETIC ACID
    • 4-Bromophenyl acetic acid
    • (p-Bromophenyl)acetic acid
    • Acetic acid, (p-bromophenyl)-
    • p-Bromphenylessigsaure
    • p-Bromphenylessigsaure [German]
    • Acide p-bromophenylacetique
    • Acide p-bromophenylacetique [French]
    • EINECS 217-523-7
    • NSC 14358
    • BRN 0972146
    • DTXSID2062032
    • 3-09-00-02275 (Beilstein Handbook Reference)
    • RefChem:562864
    • DTXCID8035928
    • 217-523-7
    • InChI=1/C8H7BrO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11
    • MFCD00004342
    • 4-bromophenylaceticacid
    • NSC-14358
    • F2191-0031
    • 4bromophenylacetic acid
    • 4-bromo-phenylacetic acid
    • 4-bromophenyl-acetic acid
    • WA6UT8W6AJ
    • 4-bromo-benzeneacetic acid
    • 4-bromo phenyl acetic acid
    • 4-bromo-phenyl acetic acid
    • 4-bromo-phenyl-acetic acid
    • (4-bromophenyl)-acetic acid
    • SCHEMBL29257
    • 4-Bromophenylacetic acid acid
    • (4-bromo-phenyl)-acetic acid
    • CHEBI:1790
    • SCHEMBL4608841
    • 4-Bromophenylacetic acid, 98%
    • HMS1788P11
    • SMSSF-0533797
    • CS-D0933
    • NSC14358
    • STR02794
    • SBB042842
    • STL061090
    • AKOS000150899
    • AB00367
    • AC-4183
    • CCG-255918
    • EBC-151058
    • FB19291
    • PS-4698
    • SY001685
    • NS00026141
    • ST50308544
    • EN300-18733
    • C03076
    • P16509
    • F001227
    • Q27105508
    • Z90121253
    • 1878-68-8

  • Applications

    Benzeneacetic acid, 4-bromo- (CAS 1878-68-8) is a versatile building block in organic synthesis. It is commonly used as an intermediate for the preparation of pharmaceutical active ingredients and drug-like compounds, enabling transformations such as amide and ester formation or further aryl substitutions. In agrochemistry, it serves as a precursor to herbicidal and fungicidal intermediates. It also finds use in dye and pigment chemistry as a starting material for functionalized arylacetate derivatives, and in polymer and materials science as a source of arylacetyl functionality for specialty polymers and coatings.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 64.73
    methanol 70.99
    isopropanol 52.64
    water 2.88
    ethyl acetate 47.98
    n-propanol 59.46
    acetone 130.27
    n-butanol 50.67
    acetonitrile 37.45
    DMF 483.94
    toluene 17.46
    isobutanol 40.49
    1,4-dioxane 108.3
    methyl acetate 64.8
    THF 217.77
    2-butanone 87.94
    n-pentanol 41.09
    sec-butanol 52.1
    n-hexane 1.22
    ethylene glycol 52.17
    NMP 232.99
    cyclohexane 0.84
    DMSO 310.45
    n-butyl acetate 35.34
    n-octanol 22.56
    chloroform 39.56
    n-propyl acetate 40.37
    acetic acid 46.4
    dichloromethane 28.83
    cyclohexanone 72.6
    propylene glycol 51.81
    isopropyl acetate 39.69
    DMAc 412.72
    2-ethoxyethanol 111.94
    isopentanol 42.4
    n-heptane 1.83
    ethyl formate 43.33
    1,2-dichloroethane 30.38
    n-hexanol 40.79
    2-methoxyethanol 183.45
    isobutyl acetate 27.29
    tetrachloromethane 8.64
    n-pentyl acetate 27.62
    transcutol 172.93
    n-heptanol 26.88
    ethylbenzene 13.04
    MIBK 50.24
    2-propoxyethanol 115.71
    tert-butanol 68.33
    MTBE 46.05
    2-butoxyethanol 68.42
    propionic acid 46.41
    o-xylene 18.5
    formic acid 51.12
    diethyl ether 37.6
    m-xylene 17.0
    p-xylene 14.76
    chlorobenzene 19.58
    dimethyl carbonate 64.57
    n-octane 0.92
    formamide 89.14
    cyclopentanone 126.37
    2-pentanone 71.85
    anisole 57.64
    cyclopentyl methyl ether 61.85
    gamma-butyrolactone 117.71
    1-methoxy-2-propanol 138.64
    pyridine 58.71
    3-pentanone 58.85
    furfural 123.12
    n-dodecane 1.08
    diethylene glycol 130.66
    diisopropyl ether 12.6
    tert-amyl alcohol 61.52
    acetylacetone 93.01
    n-hexadecane 1.21
    acetophenone 57.67
    methyl propionate 65.95
    isopentyl acetate 35.59
    trichloroethylene 64.21
    n-nonanol 21.98
    cyclohexanol 33.48
    benzyl alcohol 50.83
    2-ethylhexanol 24.91
    isooctanol 21.36
    dipropyl ether 25.26
    1,2-dichlorobenzene 22.16
    ethyl lactate 43.79
    propylene carbonate 59.01
    n-methylformamide 129.06
    2-pentanol 35.41
    n-pentane 1.26
    1-propoxy-2-propanol 77.1
    1-methoxy-2-propyl acetate 63.95
    2-(2-methoxypropoxy) propanol 78.66
    mesitylene 11.37
    ε-caprolactone 62.43
    p-cymene 11.94
    epichlorohydrin 125.76
    1,1,1-trichloroethane 27.66
    2-aminoethanol 69.76
    morpholine-4-carbaldehyde 204.92
    sulfolane 174.74
    2,2,4-trimethylpentane 1.93
    2-methyltetrahydrofuran 89.65
    n-hexyl acetate 35.44
    isooctane 1.36
    2-(2-butoxyethoxy)ethanol 91.95
    sec-butyl acetate 29.86
    tert-butyl acetate 50.9
    decalin 1.94
    glycerin 99.81
    diglyme 142.23
    acrylic acid 50.24
    isopropyl myristate 18.25
    n-butyric acid 45.43
    acetyl acetate 31.71
    di(2-ethylhexyl) phthalate 25.03
    ethyl propionate 43.22
    nitromethane 117.78
    1,2-diethoxyethane 46.92
    benzonitrile 35.73
    trioctyl phosphate 19.22
    1-bromopropane 14.86
    gamma-valerolactone 154.77
    n-decanol 17.62
    triethyl phosphate 26.94
    4-methyl-2-pentanol 25.29
    propionitrile 39.23
    vinylene carbonate 53.29
    1,1,2-trichlorotrifluoroethane 133.85
    DMS 43.75
    cumene 10.82
    2-octanol 17.69
    2-hexanone 50.35
    octyl acetate 24.53
    limonene 15.11
    1,2-dimethoxyethane 155.88
    ethyl orthosilicate 24.5
    tributyl phosphate 21.71
    diacetone alcohol 87.77
    N,N-dimethylaniline 47.95
    acrylonitrile 52.85
    aniline 42.21
    1,3-propanediol 81.54
    bromobenzene 14.55
    dibromomethane 17.69
    1,1,2,2-tetrachloroethane 61.43
    2-methyl-cyclohexyl acetate 33.77
    tetrabutyl urea 34.08
    diisobutyl methanol 16.25
    2-phenylethanol 48.34
    styrene 15.29
    dioctyl adipate 28.99
    dimethyl sulfate 136.54
    ethyl butyrate 33.27
    methyl lactate 73.03
    butyl lactate 36.78
    diethyl carbonate 26.1
    propanediol butyl ether 70.18
    triethyl orthoformate 28.69
    p-tert-butyltoluene 12.36
    methyl 4-tert-butylbenzoate 54.03
    morpholine 133.18
    tert-butylamine 32.87
    n-dodecanol 13.6
    dimethoxymethane 186.54
    ethylene carbonate 42.0
    cyrene 82.49
    2-ethoxyethyl acetate 44.39
    2-ethylhexyl acetate 27.62
    1,2,4-trichlorobenzene 32.39
    4-methylpyridine 65.68
    dibutyl ether 16.8
    2,6-dimethyl-4-heptanol 16.25
    DEF 100.67
    dimethyl isosorbide 108.64
    tetrachloroethylene 38.47
    eugenol 64.76
    triacetin 44.42
    span 80 55.91
    1,4-butanediol 42.29
    1,1-dichloroethane 27.83
    2-methyl-1-pentanol 36.29
    methyl formate 96.7
    2-methyl-1-butanol 41.79
    n-decane 1.53
    butyronitrile 35.47
    3,7-dimethyl-1-octanol 23.69
    1-chlorooctane 8.76
    1-chlorotetradecane 4.32
    n-nonane 1.3
    undecane 1.28
    tert-butylcyclohexane 2.26
    cyclooctane 0.63
    cyclopentanol 52.4
    tetrahydropyran 59.06
    tert-amyl methyl ether 43.35
    2,5,8-trioxanonane 117.48
    1-hexene 7.08
    2-isopropoxyethanol 76.34
    2,2,2-trifluoroethanol 46.28
    methyl butyrate 50.5

    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