4'-Benzyloxy-2-bromopropiophenone

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  • Identifiers

    CAS number
    35081-45-9

    Molecular formula
    C16H15BrO2

    SMILES
    CC(C(=O)C1=CC=C(C=C1)OCC2=CC=CC=C2)Br

    Safety labels

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Floral 53.27%
    Sweet 50.36%
    Fruity 44.44%
    Balsamic 34.29%
    Vanilla 33.01%
    Grape 32.72%
    Powdery 32.22%
    Berry 27.76%
    Neroli 27.13%
    Creamy 26.27%

     

    Flavor
    Bitter 49.45%
    Fruity 39.71%
    Odorless 27.32%
    Mild 24.03%
    Grape 21.73%
    Sweet 21.45%
    Orange flower 21.13%
    Orange blossom 20.65%
    Petitgrain 19.95%
    Powdery 19.87%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.3

    pKa est.
    8.34 (weak base)

    Molecular weight
    319.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    402°C

    Flash point

    • 151.32 ˚C est.

  • Synonyms

    • 4'-Benzyloxy-2-bromopropiophenone
    • EINECS 252-351-6
    • NSC 321048
    • RefChem:505982
    • 252-351-6
    • 35081-45-9
    • 2-bromo-4'-benzyloxypropiophenone
    • 4'-(Benzyloxy)-2-bromopropiophenone
    • 1-(4-(benzyloxy)phenyl)-2-bromopropan-1-one
    • 1-[4-(benzyloxy)phenyl]-2-bromopropan-1-one
    • 1-Propanone, 2-bromo-1-[4-(phenylmethoxy)phenyl]-
    • MFCD00017862
    • 2-bromo-1-(4-phenylmethoxyphenyl)propan-1-one
    • 1-(4-benzyloxyphenyl)-2-bromo-propan-1-one
    • 1-[4-(benzyloxy)phenyl]-2-bromo-1-propanone
    • 2-Bromo-1-[4-(phenylmethoxy)phenyl]-1-propanone
    • 2-Bromo-1-[4-(phenylmethoxy)phenyl]-1-propanone; 1-(4-Benzyloxyphenyl)-2-
    • 1-Propanone,2-bromo-1-[4-(phenylmethoxy)phenyl]-
    • NSC321048
    • 1-(4-benzyloxyphenyl)-2-bromopropan-1-one
    • SCHEMBL103047
    • DTXSID701245048
    • ALBB-010646
    • AKOS005172575
    • AB92068
    • FB15610
    • NSC-321048
    • AS-15661
    • SY110155
    • DB-048719
    • B5990
    • CS-0064620
    • NS00055234
    • 1-(4-benzyloxyphenyl)-2-bromo-propane-1-one
    • 1-(4-Benzyloxy-phenyl)-2-bromo-propan-1-one
    • 1-(4-Benzyloxy-phenyl)-2-bromo-propane-1-one
    • 081B459
    • F036886
    • 35081-45-9

  • Applications

    4'-Benzyloxy-2-bromopropiophenone (CAS 35081-45-9) is mainly used as a synthetic building block in organic chemistry. It acts as a masked phenol (benzyl-protected) aryl ketone, enabling selective transformations after deprotection. The presence of an aryl bromide site allows for cross-coupling and other C–C or C–heteroatom bond formations, supporting medicinal- and agrochemical-related research and the construction of more complex small molecules. In chemical manufacturing, it can serve as a precursor to further functionalized aryl ketones or as a protective-group strategy during route development for specialty chemicals, polymers, or coatings. Overall, it is used as a strategic building block rather than a final formulation component, with handling and quantities governed by local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 33.33
    methanol 22.79
    isopropanol 23.42
    water 0.12
    ethyl acetate 146.67
    n-propanol 35.18
    acetone 147.99
    n-butanol 39.12
    acetonitrile 97.65
    DMF 98.36
    toluene 93.06
    isobutanol 26.76
    1,4-dioxane 227.36
    methyl acetate 144.87
    THF 321.6
    2-butanone 151.78
    n-pentanol 53.58
    sec-butanol 37.4
    n-hexane 4.57
    ethylene glycol 9.79
    NMP 106.45
    cyclohexane 8.26
    DMSO 167.01
    n-butyl acetate 137.72
    n-octanol 24.12
    chloroform 664.41
    n-propyl acetate 133.45
    acetic acid 95.15
    dichloromethane 775.31
    cyclohexanone 203.89
    propylene glycol 15.23
    isopropyl acetate 93.61
    DMAc 207.07
    2-ethoxyethanol 138.21
    isopentanol 42.8
    n-heptane 8.75
    ethyl formate 89.8
    1,2-dichloroethane 350.58
    n-hexanol 46.39
    2-methoxyethanol 108.66
    isobutyl acetate 86.12
    tetrachloromethane 34.58
    n-pentyl acetate 73.13
    transcutol 603.02
    n-heptanol 29.38
    ethylbenzene 61.62
    MIBK 84.22
    2-propoxyethanol 113.93
    tert-butanol 38.85
    MTBE 65.2
    2-butoxyethanol 81.4
    propionic acid 55.86
    o-xylene 57.54
    formic acid 28.98
    diethyl ether 88.2
    m-xylene 57.65
    p-xylene 66.95
    chlorobenzene 137.17
    dimethyl carbonate 76.09
    n-octane 4.03
    formamide 67.05
    cyclopentanone 219.23
    2-pentanone 115.26
    anisole 151.47
    cyclopentyl methyl ether 114.2
    gamma-butyrolactone 237.17
    1-methoxy-2-propanol 79.56
    pyridine 214.2
    3-pentanone 109.81
    furfural 260.01
    n-dodecane 4.12
    diethylene glycol 89.91
    diisopropyl ether 31.6
    tert-amyl alcohol 47.59
    acetylacetone 204.28
    n-hexadecane 4.8
    acetophenone 147.47
    methyl propionate 105.72
    isopentyl acetate 117.95
    trichloroethylene 695.97
    n-nonanol 27.0
    cyclohexanol 55.14
    benzyl alcohol 102.64
    2-ethylhexanol 45.85
    isooctanol 30.41
    dipropyl ether 75.17
    1,2-dichlorobenzene 134.8
    ethyl lactate 65.37
    propylene carbonate 147.25
    n-methylformamide 58.19
    2-pentanol 34.67
    n-pentane 3.29
    1-propoxy-2-propanol 89.08
    1-methoxy-2-propyl acetate 152.87
    2-(2-methoxypropoxy) propanol 112.34
    mesitylene 33.56
    ε-caprolactone 181.45
    p-cymene 39.74
    epichlorohydrin 371.2
    1,1,1-trichloroethane 198.78
    2-aminoethanol 21.97
    morpholine-4-carbaldehyde 216.99
    sulfolane 224.37
    2,2,4-trimethylpentane 5.68
    2-methyltetrahydrofuran 156.56
    n-hexyl acetate 77.71
    isooctane 3.99
    2-(2-butoxyethoxy)ethanol 146.29
    sec-butyl acetate 96.85
    tert-butyl acetate 104.91
    decalin 9.97
    glycerin 30.11
    diglyme 324.81
    acrylic acid 61.66
    isopropyl myristate 41.38
    n-butyric acid 79.59
    acetyl acetate 131.24
    di(2-ethylhexyl) phthalate 45.07
    ethyl propionate 107.26
    nitromethane 217.62
    1,2-diethoxyethane 209.4
    benzonitrile 122.32
    trioctyl phosphate 28.0
    1-bromopropane 126.56
    gamma-valerolactone 272.85
    n-decanol 22.2
    triethyl phosphate 70.32
    4-methyl-2-pentanol 29.07
    propionitrile 73.49
    vinylene carbonate 156.63
    1,1,2-trichlorotrifluoroethane 208.31
    DMS 116.2
    cumene 39.84
    2-octanol 21.54
    2-hexanone 118.76
    octyl acetate 47.03
    limonene 52.24
    1,2-dimethoxyethane 258.11
    ethyl orthosilicate 66.81
    tributyl phosphate 39.87
    diacetone alcohol 98.89
    N,N-dimethylaniline 91.05
    acrylonitrile 102.93
    aniline 86.11
    1,3-propanediol 38.93
    bromobenzene 149.09
    dibromomethane 406.17
    1,1,2,2-tetrachloroethane 434.36
    2-methyl-cyclohexyl acetate 93.91
    tetrabutyl urea 52.11
    diisobutyl methanol 33.85
    2-phenylethanol 87.62
    styrene 80.94
    dioctyl adipate 71.81
    dimethyl sulfate 113.08
    ethyl butyrate 124.72
    methyl lactate 56.41
    butyl lactate 63.01
    diethyl carbonate 95.61
    propanediol butyl ether 64.97
    triethyl orthoformate 92.55
    p-tert-butyltoluene 36.51
    methyl 4-tert-butylbenzoate 98.4
    morpholine 186.86
    tert-butylamine 24.35
    n-dodecanol 18.85
    dimethoxymethane 134.07
    ethylene carbonate 127.25
    cyrene 126.81
    2-ethoxyethyl acetate 141.14
    2-ethylhexyl acetate 100.17
    1,2,4-trichlorobenzene 155.15
    4-methylpyridine 170.83
    dibutyl ether 55.62
    2,6-dimethyl-4-heptanol 33.85
    DEF 122.3
    dimethyl isosorbide 193.18
    tetrachloroethylene 252.15
    eugenol 102.64
    triacetin 141.67
    span 80 79.84
    1,4-butanediol 28.81
    1,1-dichloroethane 237.38
    2-methyl-1-pentanol 60.7
    methyl formate 63.37
    2-methyl-1-butanol 39.99
    n-decane 6.29
    butyronitrile 76.98
    3,7-dimethyl-1-octanol 35.26
    1-chlorooctane 26.38
    1-chlorotetradecane 13.15
    n-nonane 5.35
    undecane 4.9
    tert-butylcyclohexane 9.01
    cyclooctane 4.1
    cyclopentanol 45.95
    tetrahydropyran 155.47
    tert-amyl methyl ether 64.94
    2,5,8-trioxanonane 216.32
    1-hexene 28.84
    2-isopropoxyethanol 106.5
    2,2,2-trifluoroethanol 52.62
    methyl butyrate 134.06

    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