2-Bromopropiophenone

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  • Identifiers

    CAS number
    2114-00-3

    Molecular formula
    C9H9BrO

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

    Safety labels

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Floral 41.63%
    Sweet 41.23%
    Fruity 34.49%
    Balsamic 29.54%
    Creamy 26.11%
    Honey 25.73%
    Bitter 25.7%
    Vanilla 24.63%
    Powdery 24.52%
    Woody 24.33%

     

    Flavor
    Bitter 38.73%
    Odorless 32.94%
    Mild 24.69%
    Nitrile 20.62%
    Orange flower 19.76%
    Fruity 19.13%
    Bread crust 19.03%
    Taco 18.95%
    Roasted peanuts 18.84%
    Broom 18.81%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    7.03 (neutral)

    Molecular weight
    213.07 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    266°C

    Flash point

    • 94.35 ˚C est.

  • Synonyms

    • 2-Bromopropiophenone
    • alpha-Bromopropiophenone
    • 1-Propanone, 2-bromo-1-phenyl-
    • .alpha.-Bromopropiophenone
    • alpha-Methylphenacyl bromide
    • EINECS 218-307-5
    • BRN 0508550
    • .alpha.-Methylphenacyl bromide
    • .alpha.-Bromoethyl phenyl ketone
    • DTXSID10870938
    • 4-07-00-00684 (Beilstein Handbook Reference)
    • RefChem:85901
    • alpha-Bromoethyl phenyl ketone
    • DTXCID90818616
    • 218-307-5
    • WPDWOCRJBPXJFM-UHFFFAOYSA-N
    • 2114-00-3
    • 2-bromo-1-phenylpropan-1-one
    • 1-Benzoyl-1-bromoethane
    • 2-Bromo-1-phenyl-1-propanone
    • 1-Bromoethyl phenyl ketone
    • TL 336
    • PROPIOPHENONE, 2-BROMO-
    • 2-bromo-1-phenyl-propan-1-one
    • alpha-Bromopropiophenone-d5
    • MFCD00000145
    • NSC 89689
    • 87258-66-0
    • a-Bromopropiophenone
    • NSC-89689
    • 1-phenyl-2-bromo-1-propanone
    • 2-bromo-propiophenone
    • dl-alpha-Bromopropiophenone
    • WLN: EY1&VR
    • 2-Bromopropiophenone, 95%
    • SCHEMBL187606
    • 75SCT47BB6
    • SCHEMBL8510887
    • 1-phenyl-1-oxo-2-bromopropane
    • 2-Bromo-1-phenyl-1-propanone #
    • NSC89689
    • BR1125
    • SBB058576
    • AKOS000210946
    • AKOS016050375
    • DB-013015
    • 2-Bromopropiophenone, technical grade, 90%
    • B2933
    • CS-0204638
    • NS00045609
    • ST51029061
    • EN300-20881
    • F14834
    • 2114-00-3

  • Applications

    2-Bromopropiophenone (CAS 2114-00-3) is primarily used as a chemical intermediate in organic synthesis, leveraging its α-bromo ketone functionality to access a range of α-substituted aryl ketones, amides, and heterocycles via nucleophilic substitution and related steps. In industrial manufacturing, it is commonly employed as a building block to access pharmaceutical and agrochemical intermediates, as well as specialty dyes and fragrance-related compounds. It also serves as a reactive precursor in research and development to explore new synthetic routes and to prepare complex aryl ketone derivatives. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 247.74
    methanol 222.02
    isopropanol 200.19
    water 9.6
    ethyl acetate 495.11
    n-propanol 211.88
    acetone 820.71
    n-butanol 209.83
    acetonitrile 519.73
    DMF 924.06
    toluene 473.39
    isobutanol 182.49
    1,4-dioxane 720.69
    methyl acetate 563.48
    THF 744.3
    2-butanone 598.47
    n-pentanol 221.57
    sec-butanol 209.46
    n-hexane 70.1
    ethylene glycol 100.33
    NMP 751.65
    cyclohexane 121.57
    DMSO 775.29
    n-butyl acetate 448.44
    n-octanol 240.83
    chloroform 2073.3
    n-propyl acetate 479.32
    acetic acid 373.1
    dichloromethane 2179.73
    cyclohexanone 834.05
    propylene glycol 82.01
    isopropyl acetate 313.49
    DMAc 671.41
    2-ethoxyethanol 374.06
    isopentanol 191.5
    n-heptane 105.21
    ethyl formate 449.27
    1,2-dichloroethane 1104.0
    n-hexanol 240.6
    2-methoxyethanol 372.11
    isobutyl acetate 289.03
    tetrachloromethane 358.64
    n-pentyl acetate 330.3
    transcutol 831.9
    n-heptanol 197.39
    ethylbenzene 330.26
    MIBK 305.05
    2-propoxyethanol 381.85
    tert-butanol 235.83
    MTBE 272.01
    2-butoxyethanol 303.16
    propionic acid 271.63
    o-xylene 339.82
    formic acid 120.1
    diethyl ether 354.79
    m-xylene 351.82
    p-xylene 420.89
    chlorobenzene 589.51
    dimethyl carbonate 271.26
    n-octane 63.35
    formamide 272.36
    cyclopentanone 883.06
    2-pentanone 479.08
    anisole 503.22
    cyclopentyl methyl ether 393.65
    gamma-butyrolactone 825.56
    1-methoxy-2-propanol 291.9
    pyridine 798.66
    3-pentanone 431.58
    furfural 877.1
    n-dodecane 51.58
    diethylene glycol 305.53
    diisopropyl ether 152.91
    tert-amyl alcohol 216.37
    acetylacetone 642.96
    n-hexadecane 58.43
    acetophenone 546.39
    methyl propionate 407.69
    isopentyl acetate 350.02
    trichloroethylene 1965.11
    n-nonanol 201.57
    cyclohexanol 281.95
    benzyl alcohol 396.14
    2-ethylhexanol 207.04
    isooctanol 172.86
    dipropyl ether 311.97
    1,2-dichlorobenzene 595.64
    ethyl lactate 206.01
    propylene carbonate 520.14
    n-methylformamide 441.12
    2-pentanol 173.11
    n-pentane 71.43
    1-propoxy-2-propanol 301.59
    1-methoxy-2-propyl acetate 338.8
    2-(2-methoxypropoxy) propanol 270.66
    mesitylene 237.76
    ε-caprolactone 619.97
    p-cymene 221.96
    epichlorohydrin 946.76
    1,1,1-trichloroethane 912.96
    2-aminoethanol 136.52
    morpholine-4-carbaldehyde 784.62
    sulfolane 842.24
    2,2,4-trimethylpentane 43.5
    2-methyltetrahydrofuran 537.51
    n-hexyl acetate 395.07
    isooctane 39.08
    2-(2-butoxyethoxy)ethanol 366.16
    sec-butyl acetate 289.88
    tert-butyl acetate 315.48
    decalin 84.99
    glycerin 123.37
    diglyme 765.39
    acrylic acid 283.42
    isopropyl myristate 194.15
    n-butyric acid 337.11
    acetyl acetate 381.34
    di(2-ethylhexyl) phthalate 158.06
    ethyl propionate 388.97
    nitromethane 779.72
    1,2-diethoxyethane 485.48
    benzonitrile 575.08
    trioctyl phosphate 126.43
    1-bromopropane 528.27
    gamma-valerolactone 887.88
    n-decanol 160.68
    triethyl phosphate 181.36
    4-methyl-2-pentanol 126.36
    propionitrile 342.11
    vinylene carbonate 564.64
    1,1,2-trichlorotrifluoroethane 504.13
    DMS 345.06
    cumene 218.43
    2-octanol 177.87
    2-hexanone 452.22
    octyl acetate 222.74
    limonene 266.77
    1,2-dimethoxyethane 765.27
    ethyl orthosilicate 176.79
    tributyl phosphate 149.38
    diacetone alcohol 313.01
    N,N-dimethylaniline 368.11
    acrylonitrile 486.76
    aniline 344.9
    1,3-propanediol 186.96
    bromobenzene 681.13
    dibromomethane 1397.88
    1,1,2,2-tetrachloroethane 1306.99
    2-methyl-cyclohexyl acetate 278.51
    tetrabutyl urea 214.81
    diisobutyl methanol 155.63
    2-phenylethanol 341.23
    styrene 396.74
    dioctyl adipate 241.55
    dimethyl sulfate 368.05
    ethyl butyrate 405.14
    methyl lactate 197.45
    butyl lactate 226.91
    diethyl carbonate 280.94
    propanediol butyl ether 260.16
    triethyl orthoformate 247.57
    p-tert-butyltoluene 205.57
    methyl 4-tert-butylbenzoate 335.75
    morpholine 578.18
    tert-butylamine 175.72
    n-dodecanol 132.03
    dimethoxymethane 520.51
    ethylene carbonate 457.26
    cyrene 327.07
    2-ethoxyethyl acetate 374.05
    2-ethylhexyl acetate 305.14
    1,2,4-trichlorobenzene 587.31
    4-methylpyridine 763.17
    dibutyl ether 296.19
    2,6-dimethyl-4-heptanol 155.63
    DEF 570.23
    dimethyl isosorbide 463.03
    tetrachloroethylene 933.71
    eugenol 352.18
    triacetin 351.73
    span 80 243.75
    1,4-butanediol 144.45
    1,1-dichloroethane 969.77
    2-methyl-1-pentanol 213.37
    methyl formate 457.35
    2-methyl-1-butanol 183.13
    n-decane 79.54
    butyronitrile 371.44
    3,7-dimethyl-1-octanol 200.94
    1-chlorooctane 238.5
    1-chlorotetradecane 108.61
    n-nonane 84.76
    undecane 62.48
    tert-butylcyclohexane 74.99
    cyclooctane 63.71
    cyclopentanol 286.31
    tetrahydropyran 548.25
    tert-amyl methyl ether 230.43
    2,5,8-trioxanonane 475.28
    1-hexene 201.34
    2-isopropoxyethanol 306.82
    2,2,2-trifluoroethanol 196.12
    methyl butyrate 522.86

    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