Methyl 4-bromobenzoate

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  • Identifiers

    CAS number
    619-42-1

    Molecular formula
    C8H7BrO2

    SMILES
    COC(=O)C1=CC=C(C=C1)Br

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Floral 78.41%
    Sweet 61.34%
    Fruity 60.76%
    Grape 49.82%
    Cherry 44.19%
    Phenolic 42.42%
    Hawthorn 38.14%
    Neroli 37.98%
    Powdery 37.92%
    Anisic 34.99%

     

    Flavor
    Fruity 62.27%
    Sweet 53.73%
    Grape 46.06%
    Floral 41.02%
    Powdery 39.4%
    Bitter 39.06%
    Wintergreen 38.3%
    Balsam 35.97%
    Strawberry 34.86%
    Phenolic 32.01%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    5.92 (weak acid)

    Molecular weight
    215.04 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    244°C

    Flash point

    • 112.78 ˚C est.

  • Synonyms

    • Methyl 4-bromobenzoate
    • 619-42-1
    • METHYL P-BROMOBENZOATE
    • Benzoic acid, 4-bromo-, methyl ester
    • 4-Bromobenzoic Acid Methyl Ester
    • p-Bromobenzoic acid, methyl ester
    • Benzoic acid, p-bromo-, methyl ester
    • p-Bromobenzoic acid methyl ester
    • UB1YSJ5XAR
    • UNII-UB1YSJ5XAR
    • Methyl p-bromo benzoate
    • NSC 9392
    • NSC-9392
    • EINECS 210-596-6
    • 1-BROMO-4-(METHOXYCARBONYL)BENZENE
    • DTXSID7060702
    • 4-Bromobenzoic acid, methyl ester
    • 4-METHOXYCARBONYLPHENYL BROMIDE
    • 4-METHOXYCARBONYL-1-BROMOBENZENE
    • 4-BROMOBENZOIC ACID METHYL ESTER [MI]
    • Methyl pbromobenzoate
    • RefChem:157600
    • DTXCID1043174
    • pBromobenzoic acid, methyl ester
    • Benzoic acid, pbromo, methyl ester
    • Benzoic acid, 4bromo, methyl ester
    • Benzoic acid, pbromo, methyl ester (8CI)
    • Benzoic acid, p-bromo-, methyl ester (8CI)
    • 210-596-6
    • CZNGTXVOZOWWKM-UHFFFAOYSA-N
    • InChI=1/C8H7BrO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1H
    • MFCD00013531
    • 4-Bromo-benzoic acid methyl ester
    • Methyl4-bromobenzoate
    • methyl-4-Bromobenzoate
    • methyl 4-bromo-benzoate
    • Maybridge3_003726
    • SCHEMBL7623
    • Methyl 4-bromobenzoate, 99%
    • 4-bromobenzoicacid methyl ester
    • F3095-4305
    • SCHEMBL5109761
    • SCHEMBL6965254
    • SCHEMBL16958074
    • NSC9392
    • 4-bromo benzoic acid methyl ester
    • HMS1441J08
    • SBB063144
    • AKOS002264647
    • CCG-252688
    • CS-W004846
    • FM36904
    • GS-3045
    • IDI1_015113
    • AC-19470
    • ST002871
    • SY001702
    • 4-bromo-phenyl carboxylic acid methyl ester
    • A8567
    • B0556
    • NS00034860
    • EN300-44164
    • 19M421
    • AE-848/01025045
    • F078890
    • Q27290993
    • Z19682625
    • 619-42-1

  • Applications

    Methyl 4-bromobenzoate (CAS 619-42-1) is a versatile organic synthesis intermediate. It serves as a building block for cross-coupling reactions (such as Suzuki and Buchwald–Hartwig couplings) to access diverse aryl and biaryl derivatives, supporting the preparation of pharmaceutical and agrochemical intermediates. It also finds use in dye and pigment chemistry as a precursor to aryl esters and related compounds, and in polymer/material science as a starting point for functionalized benzoate building blocks used in specialty coatings and electronic-related materials. Its role is typically as an intermediate or substrate rather than a final active ingredient, and its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 54.17
    methanol 48.34
    isopropanol 50.99
    water 2.43
    ethyl acetate 122.73
    n-propanol 54.1
    acetone 244.23
    n-butanol 52.63
    acetonitrile 114.9
    DMF 391.53
    toluene 83.23
    isobutanol 44.22
    1,4-dioxane 244.01
    methyl acetate 157.26
    THF 277.7
    2-butanone 161.27
    n-pentanol 56.04
    sec-butanol 57.73
    n-hexane 8.57
    ethylene glycol 40.09
    NMP 410.48
    cyclohexane 10.82
    DMSO 268.9
    n-butyl acetate 90.67
    n-octanol 25.0
    chloroform 287.6
    n-propyl acetate 111.83
    acetic acid 134.13
    dichloromethane 242.12
    cyclohexanone 192.35
    propylene glycol 32.78
    isopropyl acetate 98.46
    DMAc 355.6
    2-ethoxyethanol 166.59
    isopentanol 55.32
    n-heptane 9.52
    ethyl formate 102.77
    1,2-dichloroethane 170.16
    n-hexanol 52.12
    2-methoxyethanol 180.01
    isobutyl acetate 73.65
    tetrachloromethane 66.95
    n-pentyl acetate 64.65
    transcutol 276.26
    n-heptanol 35.99
    ethylbenzene 60.89
    MIBK 99.37
    2-propoxyethanol 134.83
    tert-butanol 82.03
    MTBE 100.15
    2-butoxyethanol 91.83
    propionic acid 84.48
    o-xylene 76.22
    formic acid 75.6
    diethyl ether 105.97
    m-xylene 71.46
    p-xylene 73.21
    chlorobenzene 106.14
    dimethyl carbonate 121.93
    n-octane 3.8
    formamide 158.85
    cyclopentanone 266.69
    2-pentanone 132.36
    anisole 170.37
    cyclopentyl methyl ether 138.2
    gamma-butyrolactone 292.37
    1-methoxy-2-propanol 141.06
    pyridine 187.34
    3-pentanone 122.82
    furfural 339.73
    n-dodecane 3.28
    diethylene glycol 142.81
    diisopropyl ether 47.52
    tert-amyl alcohol 85.58
    acetylacetone 236.27
    n-hexadecane 3.82
    acetophenone 167.42
    methyl propionate 124.21
    isopentyl acetate 88.36
    trichloroethylene 388.13
    n-nonanol 26.98
    cyclohexanol 65.18
    benzyl alcohol 116.64
    2-ethylhexanol 43.94
    isooctanol 33.04
    dipropyl ether 60.29
    1,2-dichlorobenzene 124.66
    ethyl lactate 78.63
    propylene carbonate 166.61
    n-methylformamide 159.19
    2-pentanol 50.52
    n-pentane 9.23
    1-propoxy-2-propanol 90.95
    1-methoxy-2-propyl acetate 123.57
    2-(2-methoxypropoxy) propanol 105.63
    mesitylene 52.77
    ε-caprolactone 181.13
    p-cymene 39.78
    epichlorohydrin 303.26
    1,1,1-trichloroethane 184.01
    2-aminoethanol 55.93
    morpholine-4-carbaldehyde 408.16
    sulfolane 351.67
    2,2,4-trimethylpentane 10.9
    2-methyltetrahydrofuran 191.49
    n-hexyl acetate 73.34
    isooctane 7.54
    2-(2-butoxyethoxy)ethanol 115.24
    sec-butyl acetate 88.84
    tert-butyl acetate 130.97
    decalin 12.86
    glycerin 81.11
    diglyme 241.94
    acrylic acid 111.96
    isopropyl myristate 39.4
    n-butyric acid 87.47
    acetyl acetate 124.83
    di(2-ethylhexyl) phthalate 47.1
    ethyl propionate 109.33
    nitromethane 372.67
    1,2-diethoxyethane 103.75
    benzonitrile 121.71
    trioctyl phosphate 31.5
    1-bromopropane 74.3
    gamma-valerolactone 365.17
    n-decanol 22.0
    triethyl phosphate 67.08
    4-methyl-2-pentanol 40.57
    propionitrile 82.52
    vinylene carbonate 175.9
    1,1,2-trichlorotrifluoroethane 265.97
    DMS 116.5
    cumene 46.45
    2-octanol 25.73
    2-hexanone 114.52
    octyl acetate 45.57
    limonene 52.43
    1,2-dimethoxyethane 246.04
    ethyl orthosilicate 62.3
    tributyl phosphate 38.33
    diacetone alcohol 140.02
    N,N-dimethylaniline 120.25
    acrylonitrile 121.43
    aniline 108.42
    1,3-propanediol 72.55
    bromobenzene 104.79
    dibromomethane 141.23
    1,1,2,2-tetrachloroethane 264.92
    2-methyl-cyclohexyl acetate 85.59
    tetrabutyl urea 55.09
    diisobutyl methanol 34.36
    2-phenylethanol 95.81
    styrene 77.05
    dioctyl adipate 63.03
    dimethyl sulfate 227.73
    ethyl butyrate 89.33
    methyl lactate 95.27
    butyl lactate 56.28
    diethyl carbonate 76.1
    propanediol butyl ether 69.25
    triethyl orthoformate 74.76
    p-tert-butyltoluene 39.88
    methyl 4-tert-butylbenzoate 112.08
    morpholine 219.09
    tert-butylamine 50.69
    n-dodecanol 17.97
    dimethoxymethane 220.16
    ethylene carbonate 129.58
    cyrene 157.47
    2-ethoxyethyl acetate 106.29
    2-ethylhexyl acetate 75.56
    1,2,4-trichlorobenzene 157.82
    4-methylpyridine 183.52
    dibutyl ether 37.88
    2,6-dimethyl-4-heptanol 34.36
    DEF 186.68
    dimethyl isosorbide 182.48
    tetrachloroethylene 207.81
    eugenol 115.96
    triacetin 116.9
    span 80 76.2
    1,4-butanediol 47.04
    1,1-dichloroethane 143.32
    2-methyl-1-pentanol 62.98
    methyl formate 154.51
    2-methyl-1-butanol 53.92
    n-decane 4.74
    butyronitrile 72.95
    3,7-dimethyl-1-octanol 32.64
    1-chlorooctane 20.97
    1-chlorotetradecane 11.45
    n-nonane 4.15
    undecane 3.84
    tert-butylcyclohexane 12.74
    cyclooctane 6.02
    cyclopentanol 77.87
    tetrahydropyran 134.67
    tert-amyl methyl ether 99.73
    2,5,8-trioxanonane 166.4
    1-hexene 30.74
    2-isopropoxyethanol 125.65
    2,2,2-trifluoroethanol 121.31
    methyl butyrate 127.61

    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