Benzene, (3-bromopropoxy)-

Overview IFRA Request a quote

  • Identifiers

    CAS number
    588-63-6

    Molecular formula
    C9H11BrO

    SMILES
    C1=CC=C(C=C1)OCCCBr

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Floral 67.86%
    Fruity 50.4%
    Sweet 50.01%
    Rose 44.09%
    Balsamic 35.03%
    Spicy 32.89%
    Herbal 30.71%
    Green 30.11%
    Earthy 27.17%
    Fresh 27.01%

     

    Flavor
    Sweet 61.27%
    Floral 49.81%
    Spicy 43.2%
    Fruity 34.05%
    Green 33.99%
    Mild 32.66%
    Rose 32.27%
    Balsam 31.3%
    Earthy 31.26%
    Hyacinth 31.12%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.4

    pKa est.
    7.18 (neutral)

    Molecular weight
    215.09 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    268°C

    Flash point

    • 101.95 ˚C est.

  • Synonyms

    • (3-Bromopropoxy)benzene
    • 3-Phenoxypropyl bromide
    • 588-63-6
    • 3-Bromopropyl phenyl ether
    • Benzene, (3-bromopropoxy)-
    • 1-Bromo-3-phenoxypropane
    • Ether, 3-bromopropyl phenyl
    • gamma-Phenoxypropyl bromide
    • NSC 2641
    • EINECS 209-623-4
    • AI3-11213
    • DTXSID1060425
    • RefChem:562117
    • DTXCID3042479
    • 209-623-4
    • 3-bromopropoxybenzene
    • MFCD00000256
    • 3-bromo-1-phenoxypropane
    • phenoxypropyl bromide
    • 3-Phenoxylpropyl Bromide
    • .gamma.-Phenoxypropyl bromide
    • NSC-2641
    • 3-Phenoxypropylbromide
    • 3-bromopropylphenyl ether
    • phenoxypropylbromide
    • p-bromopropoxybenzene
    • 3-bromopropoxy benzene
    • bromo-3-phenoxypropane
    • 3-phenoxy propylbromide
    • 3-phenoxy-propylbromide
    • 3-bromopropylphenyl-ether
    • 3-phenoxy propyl bromide
    • 3-phenoxy-propyl bromide
    • 3-phenoxy-1-bromopropane
    • E6NVH6VQ3D
    • 3-(phenoxy)propyl bromide
    • (3-bromo-propoxy)-benzene
    • 1-(3-bromopropoxy)benzene
    • SCHEMBL71797
    • iotropium Bromide Impurity 12
    • 3-Phenoxypropyl bromide, 96%
    • SCHEMBL4630510
    • SCHEMBL4630511
    • SCHEMBL27464598
    • NIDWUZTTXGJFNN-UHFFFAOYSA-
    • NSC2641
    • (3-bromopropoxy)benzene C9H11BrO
    • AKOS000345429
    • HY-W019627
    • AC-20351
    • AS-17267
    • SY020995
    • CS-0030579
    • NS00034028
    • P1027
    • ST51040145
    • EN300-18740
    • F001213
    • Z90122132
    • F0001-1537
    • InChI=1/C9H11BrO/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
    • 3-Bromopropoxy)benzene; 1-Bromo-3-phenoxypropane; 3-Bromo-1-phenoxypropane3-Bromopropyl Phenyl Ether; 3-Phenoxy-1-bromopropane; 3-Phenoxypropyl BromideNSC 2641; gamma-Phenoxypropyl Bromide
    • 588-63-6

  • Applications

    Benzene, (3-bromopropoxy)- (CAS 588-63-6) is primarily used as an organic synthesis intermediate and building block for a range of specialty chemicals. Real-world applications include serving as an intermediate for pharmaceutical and agrochemical development; acting as a precursor for polymers and functional resins; involvement in fragrance and flavor intermediate synthesis; use in coatings/inks and adhesive formulations; and potential use in the development of specialty electronic materials.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 596.65
    methanol 378.36
    isopropanol 399.96
    water 1.81
    ethyl acetate 760.3
    n-propanol 416.69
    acetone 1405.51
    n-butanol 439.47
    acetonitrile 777.23
    DMF 744.96
    toluene 650.35
    isobutanol 323.31
    1,4-dioxane 1676.16
    methyl acetate 766.76
    THF 1460.12
    2-butanone 866.57
    n-pentanol 418.3
    sec-butanol 385.75
    n-hexane 185.2
    ethylene glycol 112.88
    NMP 772.05
    cyclohexane 435.16
    DMSO 1775.54
    n-butyl acetate 751.1
    n-octanol 225.07
    chloroform 2929.63
    n-propyl acetate 719.91
    acetic acid 712.58
    dichloromethane 3264.37
    cyclohexanone 1175.79
    propylene glycol 110.51
    isopropyl acetate 430.81
    DMAc 809.62
    2-ethoxyethanol 672.4
    isopentanol 373.6
    n-heptane 210.75
    ethyl formate 429.68
    1,2-dichloroethane 1774.4
    n-hexanol 375.1
    2-methoxyethanol 593.21
    isobutyl acetate 435.8
    tetrachloromethane 546.31
    n-pentyl acetate 396.98
    transcutol 2235.06
    n-heptanol 192.57
    ethylbenzene 339.94
    MIBK 365.29
    2-propoxyethanol 567.75
    tert-butanol 455.49
    MTBE 543.84
    2-butoxyethanol 356.95
    propionic acid 380.6
    o-xylene 374.21
    formic acid 166.97
    diethyl ether 833.53
    m-xylene 354.77
    p-xylene 457.23
    chlorobenzene 771.13
    dimethyl carbonate 259.62
    n-octane 73.51
    formamide 301.6
    cyclopentanone 1060.66
    2-pentanone 624.28
    anisole 642.54
    cyclopentyl methyl ether 698.16
    gamma-butyrolactone 994.45
    1-methoxy-2-propanol 430.39
    pyridine 1441.74
    3-pentanone 593.72
    furfural 1031.7
    n-dodecane 52.41
    diethylene glycol 424.89
    diisopropyl ether 260.48
    tert-amyl alcohol 408.06
    acetylacetone 844.26
    n-hexadecane 60.49
    acetophenone 611.6
    methyl propionate 470.64
    isopentyl acetate 556.61
    trichloroethylene 2934.38
    n-nonanol 205.92
    cyclohexanol 541.87
    benzyl alcohol 442.08
    2-ethylhexanol 302.33
    isooctanol 178.68
    dipropyl ether 595.31
    1,2-dichlorobenzene 685.92
    ethyl lactate 235.9
    propylene carbonate 580.43
    n-methylformamide 336.74
    2-pentanol 328.95
    n-pentane 167.29
    1-propoxy-2-propanol 460.84
    1-methoxy-2-propyl acetate 555.85
    2-(2-methoxypropoxy) propanol 400.19
    mesitylene 246.97
    ε-caprolactone 867.07
    p-cymene 232.86
    epichlorohydrin 1315.76
    1,1,1-trichloroethane 1379.78
    2-aminoethanol 185.93
    morpholine-4-carbaldehyde 1036.32
    sulfolane 1108.72
    2,2,4-trimethylpentane 81.06
    2-methyltetrahydrofuran 1081.9
    n-hexyl acetate 452.68
    isooctane 57.84
    2-(2-butoxyethoxy)ethanol 571.1
    sec-butyl acetate 431.53
    tert-butyl acetate 441.86
    decalin 152.12
    glycerin 172.75
    diglyme 1271.98
    acrylic acid 356.45
    isopropyl myristate 221.59
    n-butyric acid 519.59
    acetyl acetate 575.78
    di(2-ethylhexyl) phthalate 191.69
    ethyl propionate 494.78
    nitromethane 1103.08
    1,2-diethoxyethane 1033.13
    benzonitrile 610.67
    trioctyl phosphate 140.39
    1-bromopropane 986.93
    gamma-valerolactone 1114.8
    n-decanol 162.69
    triethyl phosphate 276.55
    4-methyl-2-pentanol 191.78
    propionitrile 448.05
    vinylene carbonate 611.75
    1,1,2-trichlorotrifluoroethane 826.15
    DMS 434.95
    cumene 220.03
    2-octanol 166.54
    2-hexanone 649.23
    octyl acetate 250.17
    limonene 339.49
    1,2-dimethoxyethane 1270.9
    ethyl orthosilicate 272.06
    tributyl phosphate 199.1
    diacetone alcohol 376.68
    N,N-dimethylaniline 428.99
    acrylonitrile 538.94
    aniline 508.61
    1,3-propanediol 323.51
    bromobenzene 980.38
    dibromomethane 2179.42
    1,1,2,2-tetrachloroethane 2093.85
    2-methyl-cyclohexyl acetate 403.44
    tetrabutyl urea 269.2
    diisobutyl methanol 211.77
    2-phenylethanol 370.59
    styrene 503.14
    dioctyl adipate 339.79
    dimethyl sulfate 416.15
    ethyl butyrate 588.09
    methyl lactate 202.56
    butyl lactate 289.26
    diethyl carbonate 416.73
    propanediol butyl ether 330.19
    triethyl orthoformate 418.06
    p-tert-butyltoluene 212.88
    methyl 4-tert-butylbenzoate 376.11
    morpholine 1343.22
    tert-butylamine 310.54
    n-dodecanol 137.54
    dimethoxymethane 597.72
    ethylene carbonate 524.03
    cyrene 423.45
    2-ethoxyethyl acetate 575.66
    2-ethylhexyl acetate 512.49
    1,2,4-trichlorobenzene 761.78
    4-methylpyridine 1042.08
    dibutyl ether 474.87
    2,6-dimethyl-4-heptanol 211.77
    DEF 691.84
    dimethyl isosorbide 645.96
    tetrachloroethylene 1480.09
    eugenol 383.24
    triacetin 537.61
    span 80 363.82
    1,4-butanediol 202.59
    1,1-dichloroethane 1420.83
    2-methyl-1-pentanol 377.19
    methyl formate 327.28
    2-methyl-1-butanol 350.5
    n-decane 83.54
    butyronitrile 504.99
    3,7-dimethyl-1-octanol 228.51
    1-chlorooctane 246.18
    1-chlorotetradecane 113.71
    n-nonane 88.22
    undecane 63.2
    tert-butylcyclohexane 116.25
    cyclooctane 144.94
    cyclopentanol 471.06
    tetrahydropyran 1508.5
    tert-amyl methyl ether 412.1
    2,5,8-trioxanonane 838.98
    1-hexene 425.4
    2-isopropoxyethanol 522.97
    2,2,2-trifluoroethanol 274.49
    methyl butyrate 660.3

    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