Benzonitrile

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  • Identifiers

    CAS number
    100-47-0

    Molecular formula
    C7H5N

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

    Safety labels

    Irritant
    Irritant

    Retention indicies (RI)

    • Carbowax: 1583.0

  • Odor profile

    Almond 45.43%
    Bitter 43.6%
    Sweet 37.62%
    Spicy 37.22%
    Cherry 34.7%
    Floral 32.21%
    Phenolic 28.06%
    Cinnamon 25.6%
    Pungent 24.99%
    Aromatic 23.21%

    Scent© AI

    Odor threshold

    • Detection in air: 2.90x10-5 mg/l /chemically pure/

  • Properties

    XLogP3-AA
    1.6

    pKa est.
    5.65 (weak acid)

    Molecular weight
    103.12 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Melting point expt.

    • 9 °F (NTP, 1992)
    • -12.82 °C
    • -12.8 °C

    Boiling point

    • 375.3 °F at 760 mmHg (NTP, 1992)
    • 190.7 °C at 760 mm Hg
    • BP: 123.5 °C at 100 mm Hg; 69.2 °C at 10 mm Hg; 28.2 °C at 1 mm Hg
    • 190.7 °C

    Flash point est.
    73.79 ˚C

    Flash point expt.

    • 161 °F (NTP, 1992)
    • 167 °F
    • 70 °C (158 def F) (Closed cup)
    • 75 °C c.c.

    Solubility expt.

    • 1 to 5 mg/mL at 73 °F (NTP, 1992)
    • In water, 2000 mg/L at 25 °C
    • Miscible with common organic solvents
    • Miscible with ethanol; very soluble in acetone, benzene; soluble in carbon tetrachloride
    • Solubility in water, g/100ml at 22 °C: 0.1-0.5 (poor)

  • Synonyms

    • BENZONITRILE
    • 100-47-0
    • Cyanobenzene
    • Phenyl cyanide
    • Benzenenitrile
    • Benzoic acid nitrile
    • Benzene, cyano-
    • Benzenecarbonitrile
    • Phenylcyanide
    • Fenylkyanid
    • benzonitril
    • Fenylkyanid [Czech]
    • NSC 8039
    • HSDB 45
    • CCRIS 3184
    • AI3-24184
    • UNII-9V9APP5H5S
    • EINECS 202-855-7
    • 9V9APP5H5S
    • UN2224
    • C6H5-CN
    • DTXSID7021491
    • CHEBI:27991
    • NSC-8039
    • MFCD00001770
    • DTXCID001491
    • EC 202-855-7
    • Benzonitrile [UN2224] [Poison]
    • CAS-100-47-0
    • benzo nitrile
    • 4-cyanobenzene
    • benzonitrile solvent
    • WLN: NCR
    • BENZONITRILE [MI]
    • bmse000284
    • BENZONITRILE [HSDB]
    • SCHEMBL6640
    • MLS002454387
    • CHEMBL15819
    • NSC8039
    • Benzonitrile, anhydrous, >=99%
    • HMS3039F17
    • Benzonitrile, for HPLC, 99.9%
    • Tox21_201982
    • Tox21_302979
    • Benzonitrile, ReagentPlus(R), 99%
    • STK398186
    • AKOS000120125
    • FB37895
    • UN 2224
    • NCGC00091747-01
    • NCGC00091747-02
    • NCGC00256387-01
    • NCGC00259531-01
    • LS-13256
    • SMR001372003
    • B0082
    • NS00010846
    • EN300-19362
    • C09814
    • Q412567
    • F1908-0163
    • Z104473628
    • 202-855-7

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 332.81
    methanol 410.44
    isopropanol 232.8
    water 7.41
    ethyl acetate 964.2
    n-propanol 291.74
    acetone 1662.3
    n-butanol 205.6
    acetonitrile 1296.09
    DMF 3857.68
    toluene 237.56
    isobutanol 195.1
    1,4-dioxane 1179.59
    methyl acetate 1310.14
    THF 1010.79
    2-butanone 1144.15
    n-pentanol 143.96
    sec-butanol 191.94
    n-hexane 32.76
    ethylene glycol 221.22
    NMP 1731.71
    cyclohexane 64.69
    DMSO 2063.51
    n-butyl acetate 460.06
    n-octanol 161.31
    chloroform 1635.75
    n-propyl acetate 525.6
    acetic acid 830.91
    dichloromethane 1300.51
    cyclohexanone 1124.05
    propylene glycol 188.03
    isopropyl acetate 400.01
    DMAc 1860.0
    2-ethoxyethanol 319.47
    isopentanol 142.46
    n-heptane 35.07
    ethyl formate 680.29
    1,2-dichloroethane 1072.35
    n-hexanol 175.27
    2-methoxyethanol 771.3
    isobutyl acetate 257.57
    tetrachloromethane 211.28
    n-pentyl acetate 275.93
    transcutol 1831.6
    n-heptanol 118.64
    ethylbenzene 139.03
    MIBK 291.05
    2-propoxyethanol 379.48
    tert-butanol 219.68
    MTBE 243.4
    2-butoxyethanol 281.49
    propionic acid 768.3
    o-xylene 135.67
    formic acid 336.07
    diethyl ether 398.2
    m-xylene 132.41
    p-xylene 196.49
    chlorobenzene 642.03
    dimethyl carbonate 813.75
    n-octane 21.24
    formamide 844.28
    cyclopentanone 1508.62
    2-pentanone 679.65
    anisole 442.55
    cyclopentyl methyl ether 368.56
    gamma-butyrolactone 1849.29
    1-methoxy-2-propanol 514.98
    pyridine 1459.19
    3-pentanone 673.29
    furfural 1569.5
    n-dodecane 19.07
    diethylene glycol 381.23
    diisopropyl ether 103.91
    tert-amyl alcohol 160.43
    acetylacetone 1030.15
    n-hexadecane 22.22
    acetophenone 445.45
    methyl propionate 1004.54
    isopentyl acetate 290.8
    trichloroethylene 2223.43
    n-nonanol 138.34
    cyclohexanol 192.35
    benzyl alcohol 254.01
    2-ethylhexanol 118.51
    isooctanol 93.94
    dipropyl ether 234.49
    1,2-dichlorobenzene 540.56
    ethyl lactate 246.62
    propylene carbonate 983.18
    n-methylformamide 1581.75
    2-pentanol 132.54
    n-pentane 24.86
    1-propoxy-2-propanol 301.98
    1-methoxy-2-propyl acetate 431.59
    2-(2-methoxypropoxy) propanol 310.07
    mesitylene 87.86
    ε-caprolactone 829.7
    p-cymene 73.3
    epichlorohydrin 1291.16
    1,1,1-trichloroethane 904.83
    2-aminoethanol 271.75
    morpholine-4-carbaldehyde 1475.57
    sulfolane 1719.32
    2,2,4-trimethylpentane 12.89
    2-methyltetrahydrofuran 591.95
    n-hexyl acetate 427.46
    isooctane 13.31
    2-(2-butoxyethoxy)ethanol 464.47
    sec-butyl acetate 256.84
    tert-butyl acetate 329.89
    decalin 31.1
    glycerin 319.67
    diglyme 1193.89
    acrylic acid 864.13
    isopropyl myristate 142.05
    n-butyric acid 636.29
    acetyl acetate 706.72
    di(2-ethylhexyl) phthalate 121.22
    ethyl propionate 483.17
    nitromethane 2959.54
    1,2-diethoxyethane 503.16
    benzonitrile 561.13
    trioctyl phosphate 93.96
    1-bromopropane 394.85
    gamma-valerolactone 1564.26
    n-decanol 101.42
    triethyl phosphate 139.89
    4-methyl-2-pentanol 74.11
    propionitrile 784.24
    vinylene carbonate 1077.06
    1,1,2-trichlorotrifluoroethane 1140.03
    DMS 623.77
    cumene 81.63
    2-octanol 91.25
    2-hexanone 463.52
    octyl acetate 191.62
    limonene 103.37
    1,2-dimethoxyethane 824.87
    ethyl orthosilicate 115.53
    tributyl phosphate 120.61
    diacetone alcohol 382.84
    N,N-dimethylaniline 246.2
    acrylonitrile 1311.85
    aniline 351.91
    1,3-propanediol 331.52
    bromobenzene 644.59
    dibromomethane 753.6
    1,1,2,2-tetrachloroethane 1592.51
    2-methyl-cyclohexyl acetate 187.67
    tetrabutyl urea 193.74
    diisobutyl methanol 79.66
    2-phenylethanol 241.48
    styrene 248.44
    dioctyl adipate 220.82
    dimethyl sulfate 1103.04
    ethyl butyrate 351.21
    methyl lactate 510.4
    butyl lactate 242.29
    diethyl carbonate 271.03
    propanediol butyl ether 306.23
    triethyl orthoformate 204.23
    p-tert-butyltoluene 69.75
    methyl 4-tert-butylbenzoate 304.65
    morpholine 1108.23
    tert-butylamine 118.05
    n-dodecanol 79.22
    dimethoxymethane 1229.16
    ethylene carbonate 809.17
    cyrene 267.56
    2-ethoxyethyl acetate 457.87
    2-ethylhexyl acetate 228.93
    1,2,4-trichlorobenzene 577.72
    4-methylpyridine 930.72
    dibutyl ether 253.08
    2,6-dimethyl-4-heptanol 79.66
    DEF 978.52
    dimethyl isosorbide 451.35
    tetrachloroethylene 1005.21
    eugenol 329.86
    triacetin 516.35
    span 80 251.43
    1,4-butanediol 128.44
    1,1-dichloroethane 932.74
    2-methyl-1-pentanol 110.04
    methyl formate 1352.49
    2-methyl-1-butanol 138.9
    n-decane 32.21
    butyronitrile 504.1
    3,7-dimethyl-1-octanol 131.65
    1-chlorooctane 135.14
    1-chlorotetradecane 51.51
    n-nonane 32.34
    undecane 23.7
    tert-butylcyclohexane 26.37
    cyclooctane 20.91
    cyclopentanol 296.3
    tetrahydropyran 741.81
    tert-amyl methyl ether 161.9
    2,5,8-trioxanonane 688.01
    1-hexene 119.82
    2-isopropoxyethanol 208.93
    2,2,2-trifluoroethanol 448.53
    methyl butyrate 642.44

    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

Botanical

Name CAS Botanical Proportion
Daylily, Headspace Living Flower 2 Hemerocallis, ssp. Satin Glass, fam. Liliaceae 0.46%