(3-Bromophenyl)acetonitrile

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  • Identifiers

    CAS number
    31938-07-5

    Molecular formula
    C8H6BrN

    SMILES
    C1=CC(=CC(=C1)Br)CC#N

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Floral 66.89%
    Sweet 36.17%
    Spicy 31.25%
    Citrus 29.55%
    Rose 28.86%
    Fruity 28.58%
    Honey 27.43%
    Green 27.38%
    Animal 26.68%
    Fresh 25.76%

     

    Flavor
    Bitter 29.72%
    Mild 24.99%
    Odorless 22.24%
    Nitrile 21.32%
    Very strong 18.96%
    Indole 18.7%
    Scallion 18.23%
    Flat 18.19%
    Penetrating 18.17%
    Creosote 18.05%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    4.45 (weak acid)

    Molecular weight
    196.04 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    303°C

    Flash point

    • 106.23 ˚C est.

  • Synonyms

    • 31938-07-5
    • (3-Bromophenyl)acetonitrile
    • Benzeneacetonitrile, 3-bromo-
    • EINECS 250-867-6
    • RefChem:400001
    • 250-867-6
    • 3-Bromophenylacetonitrile
    • 3-Bromobenzyl cyanide
    • 2-(3-bromophenyl)acetonitrile
    • m-Bromobenzyl cyanide
    • MFCD00001906
    • 3-BROMOBENZENEACETONITRILE
    • 2-(3-bromophenyl)ethanenitrile
    • 3-Brombenzylcyanid
    • 3-bromo-benzylcyanide
    • 3-bromo-benzenacetonitrile
    • 3-bromophenyl acetonitrile
    • 3-Bromo-phenylacetonitrile
    • 3-bromo-benzeneacetonitrile
    • (3-bromophenyl)-acetonitrile
    • SCHEMBL332680
    • 3-Bromophenylacetonitrile, 98%
    • DTXSID4075322
    • STR05589
    • BBL104383
    • SBB006625
    • STL558647
    • ACETONITRILE, (m-BROMOPHENYL)-
    • AKOS000147089
    • AB00173
    • AC-4182
    • CS-W008786
    • PS-4777
    • ST059920
    • DB-366331
    • NS00029193
    • A21772
    • F790923
    • InChI=1/C8H6BrN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H
    • 31938-07-5

  • Applications

    For (3-Bromophenyl)acetonitrile (CAS 31938-07-5), it serves as an intermediate in chemical synthesis, acting as a versatile building block for pharmaceutical and agrochemical development; it is commonly used as a precursor in cross-coupling reactions to access more complex aryl architectures; it is employed in the preparation of dye and pigment intermediates; it can be used to incorporate aryl nitrile functionality into polymers or coatings for specialty materials; and it is evaluated in research settings as a synthetic reagent for accessing substituted aromatics, with actual usage subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 82.44
    methanol 87.99
    isopropanol 60.92
    water 2.33
    ethyl acetate 356.04
    n-propanol 65.03
    acetone 696.22
    n-butanol 59.69
    acetonitrile 347.55
    DMF 634.38
    toluene 156.88
    isobutanol 54.8
    1,4-dioxane 703.52
    methyl acetate 381.45
    THF 788.3
    2-butanone 333.66
    n-pentanol 59.09
    sec-butanol 51.81
    n-hexane 17.95
    ethylene glycol 68.36
    NMP 865.09
    cyclohexane 47.58
    DMSO 872.79
    n-butyl acetate 207.2
    n-octanol 65.69
    chloroform 581.53
    n-propyl acetate 219.15
    acetic acid 296.31
    dichloromethane 668.74
    cyclohexanone 556.33
    propylene glycol 54.03
    isopropyl acetate 211.58
    DMAc 495.88
    2-ethoxyethanol 166.66
    isopentanol 60.41
    n-heptane 34.49
    ethyl formate 221.23
    1,2-dichloroethane 451.49
    n-hexanol 79.87
    2-methoxyethanol 235.31
    isobutyl acetate 154.69
    tetrachloromethane 97.87
    n-pentyl acetate 158.13
    transcutol 580.6
    n-heptanol 54.4
    ethylbenzene 78.78
    MIBK 190.84
    2-propoxyethanol 186.8
    tert-butanol 90.44
    MTBE 131.34
    2-butoxyethanol 123.7
    propionic acid 151.19
    o-xylene 106.52
    formic acid 124.55
    diethyl ether 195.12
    m-xylene 118.43
    p-xylene 105.84
    chlorobenzene 280.66
    dimethyl carbonate 295.63
    n-octane 14.99
    formamide 217.31
    cyclopentanone 810.63
    2-pentanone 293.62
    anisole 252.22
    cyclopentyl methyl ether 340.69
    gamma-butyrolactone 858.56
    1-methoxy-2-propanol 175.38
    pyridine 446.08
    3-pentanone 279.44
    furfural 795.14
    n-dodecane 15.57
    diethylene glycol 203.29
    diisopropyl ether 84.81
    tert-amyl alcohol 70.56
    acetylacetone 670.68
    n-hexadecane 17.95
    acetophenone 264.21
    methyl propionate 305.34
    isopentyl acetate 174.84
    trichloroethylene 907.01
    n-nonanol 64.1
    cyclohexanol 113.79
    benzyl alcohol 143.43
    2-ethylhexanol 70.49
    isooctanol 51.84
    dipropyl ether 142.96
    1,2-dichlorobenzene 289.25
    ethyl lactate 118.17
    propylene carbonate 476.5
    n-methylformamide 268.45
    2-pentanol 52.3
    n-pentane 17.65
    1-propoxy-2-propanol 145.56
    1-methoxy-2-propyl acetate 272.82
    2-(2-methoxypropoxy) propanol 171.27
    mesitylene 84.25
    ε-caprolactone 414.98
    p-cymene 79.56
    epichlorohydrin 757.42
    1,1,1-trichloroethane 411.93
    2-aminoethanol 67.64
    morpholine-4-carbaldehyde 721.53
    sulfolane 1012.06
    2,2,4-trimethylpentane 14.26
    2-methyltetrahydrofuran 430.18
    n-hexyl acetate 191.24
    isooctane 12.89
    2-(2-butoxyethoxy)ethanol 207.25
    sec-butyl acetate 154.97
    tert-butyl acetate 243.92
    decalin 28.64
    glycerin 102.21
    diglyme 458.58
    acrylic acid 206.17
    isopropyl myristate 108.07
    n-butyric acid 168.19
    acetyl acetate 418.2
    di(2-ethylhexyl) phthalate 104.14
    ethyl propionate 204.41
    nitromethane 991.92
    1,2-diethoxyethane 259.28
    benzonitrile 250.58
    trioctyl phosphate 80.64
    1-bromopropane 167.44
    gamma-valerolactone 854.47
    n-decanol 55.18
    triethyl phosphate 123.15
    4-methyl-2-pentanol 46.89
    propionitrile 163.64
    vinylene carbonate 435.17
    1,1,2-trichlorotrifluoroethane 467.44
    DMS 325.13
    cumene 60.6
    2-octanol 43.9
    2-hexanone 199.95
    octyl acetate 127.77
    limonene 111.78
    1,2-dimethoxyethane 363.71
    ethyl orthosilicate 109.08
    tributyl phosphate 98.71
    diacetone alcohol 233.17
    N,N-dimethylaniline 151.51
    acrylonitrile 252.77
    aniline 160.87
    1,3-propanediol 88.29
    bromobenzene 311.86
    dibromomethane 384.38
    1,1,2,2-tetrachloroethane 550.66
    2-methyl-cyclohexyl acetate 161.71
    tetrabutyl urea 136.03
    diisobutyl methanol 64.65
    2-phenylethanol 144.53
    styrene 110.58
    dioctyl adipate 163.32
    dimethyl sulfate 560.0
    ethyl butyrate 189.89
    methyl lactate 176.91
    butyl lactate 119.03
    diethyl carbonate 155.36
    propanediol butyl ether 134.16
    triethyl orthoformate 143.7
    p-tert-butyltoluene 81.15
    methyl 4-tert-butylbenzoate 208.43
    morpholine 492.8
    tert-butylamine 56.7
    n-dodecanol 48.95
    dimethoxymethane 431.01
    ethylene carbonate 366.21
    cyrene 273.19
    2-ethoxyethyl acetate 279.31
    2-ethylhexyl acetate 150.48
    1,2,4-trichlorobenzene 351.42
    4-methylpyridine 340.73
    dibutyl ether 115.11
    2,6-dimethyl-4-heptanol 64.65
    DEF 305.34
    dimethyl isosorbide 405.8
    tetrachloroethylene 355.61
    eugenol 178.8
    triacetin 298.33
    span 80 157.98
    1,4-butanediol 57.11
    1,1-dichloroethane 331.28
    2-methyl-1-pentanol 59.38
    methyl formate 344.4
    2-methyl-1-butanol 53.32
    n-decane 20.78
    butyronitrile 140.2
    3,7-dimethyl-1-octanol 73.13
    1-chlorooctane 71.09
    1-chlorotetradecane 41.4
    n-nonane 19.13
    undecane 17.65
    tert-butylcyclohexane 23.89
    cyclooctane 20.96
    cyclopentanol 160.17
    tetrahydropyran 437.9
    tert-amyl methyl ether 113.0
    2,5,8-trioxanonane 344.69
    1-hexene 52.69
    2-isopropoxyethanol 135.49
    2,2,2-trifluoroethanol 194.87
    methyl butyrate 234.68

    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