1,3-Dicyanobenzene

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  • Identifiers

    CAS number
    626-17-5

    Molecular formula
    C8H4N2

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Floral 40.67%
    Sweet 38.81%
    Bitter 35.64%
    Spicy 33.91%
    Almond 31.56%
    Cherry 22.55%
    Phenolic 22.24%
    Powdery 22.07%
    Aromatic 20.53%
    Animal 20.39%

     

    Flavor
    Bitter 78.45%
    Odorless 27.19%
    Nitrile 21.38%
    Very strong 18.26%
    Indole 17.69%
    Rotten 17.3%
    Taco 17.13%
    Moth ball 17.01%
    Bread crust 17.0%
    Roasted peanuts 16.97%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.8

    pKa est.
    5.78 (weak acid)

    Molecular weight
    128.13 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Melting point expt.

    • 324 °F (Sublimes) (NIOSH, 2024)
    • 162 °C
    • 324 °F (sublimes)
    • 324 °F (Sublimes)

    Boiling point

    • Sublimes (NIOSH, 2024)
    • Sublimes

    Flash point

    • 125.64 ˚C est.
    • >150 °C

    Solubility expt.

    • Slight (NIOSH, 2024)
    • SLIGHTLY SOL IN HOT WATER, VERY SOL IN HOT ALCOHOL, ETHER, BENZENE, CHLOROFORM, INSOL IN PETROLEUM ETHER
    • Solubility in water, g/100ml at 20 °C: 0.07
    • Slight

  • Synonyms

    • Isophthalonitrile
    • 1,3-DICYANOBENZENE
    • 626-17-5
    • 1,3-Benzenedicarbonitrile
    • Isophthalodinitrile
    • benzene-1,3-dicarbonitrile
    • m-Dicyanobenzene
    • 3-Cyanobenzonitrile
    • m-Phthalodinitrile
    • m-Benzenedinitrile
    • 1,3-Benzodinitrile
    • Isoftalodinitril
    • Isoftalonitril
    • Nitril kyseliny isoftalove
    • Isophtalonitrile
    • Dinitrile of isophthalic acid
    • Isoftalonitril [Czech]
    • 1,3-Benzendikarbonitril
    • Isoftalodinitril [Czech]
    • m-PDN
    • dicyanobenzene
    • NSC 87880
    • CCRIS 4132
    • HSDB 5724
    • 1,3-Benzendikarbonitril [Czech]
    • Nitril kyseliny isoftalove [Czech]
    • EINECS 210-933-7
    • m-Cyanobenzonitrile
    • DTXSID7027259
    • CHEBI:38218
    • AI3-25034
    • META-DICYANOBENZENE
    • NSC-87880
    • 7G36N0292W
    • DTXCID207259
    • 1,3-BIS(CYANO)BENZENE
    • 1,3-DICYANOBENZENE [HSDB]
    • Isoftalonitril (Czech)
    • ISOFTALODINITRIL (CZECH)
    • 1,3-Benzendikarbonitril (Czech)
    • CAS-626-17-5
    • NITRIL KYSELINY ISOFTALOVE (CZECH)
    • mDicyanobenzene
    • isopthalonitrile
    • mBenzenedinitrile
    • mPhthalodinitrile
    • UNII-7G36N0292W
    • 3Cyanobenzonitrile
    • 1,3Benzodinitrile
    • 1,3Dicyanobenzene
    • MFCD00001795
    • 1,3Benzendikarbonitril
    • 1,3benzenedicarbonitrile
    • WLN: NCR CCN
    • SCHEMBL9289
    • m-Phthalodinitrile (ACGIH)
    • 1,3-Dicyanobenzene, 98%
    • CHEMBL3182143
    • NSC87880
    • Tox21_201474
    • Tox21_303190
    • AKOS015890366
    • CS-W013468
    • FI37647
    • NCGC00249051-01
    • NCGC00257068-01
    • NCGC00259025-01
    • DB-054214
    • I0158
    • NS00021268
    • EN300-91717
    • E83004
    • A833886
    • Q20966059

  • Applications

    Chemical name: 1,3-Dicyanobenzene; CAS number: 626-17-5 is commonly used as a versatile building block in organic synthesis, notably as an intermediate for dyes and pigments, as a precursor for conjugated polymers and other organic electronic materials. It also serves in coatings and inks as a nitrile-containing aryl component, and is explored as a precursor for liquid-crystal formulations and other advanced materials in research settings.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 52.07
    methanol 102.84
    isopropanol 28.38
    water 3.87
    ethyl acetate 163.53
    n-propanol 34.65
    acetone 413.82
    n-butanol 23.53
    acetonitrile 243.77
    DMF 1199.32
    toluene 63.26
    isobutanol 20.83
    1,4-dioxane 290.82
    methyl acetate 258.54
    THF 290.54
    2-butanone 200.51
    n-pentanol 25.65
    sec-butanol 19.59
    n-hexane 4.3
    ethylene glycol 92.39
    NMP 705.41
    cyclohexane 5.75
    DMSO 617.92
    n-butyl acetate 96.89
    n-octanol 38.07
    chloroform 237.35
    n-propyl acetate 109.76
    acetic acid 201.71
    dichloromethane 248.12
    cyclohexanone 239.79
    propylene glycol 47.83
    isopropyl acetate 87.4
    DMAc 589.71
    2-ethoxyethanol 91.13
    isopentanol 21.33
    n-heptane 7.5
    ethyl formate 148.47
    1,2-dichloroethane 215.19
    n-hexanol 37.83
    2-methoxyethanol 169.32
    isobutyl acetate 66.92
    tetrachloromethane 35.83
    n-pentyl acetate 77.45
    transcutol 495.85
    n-heptanol 30.68
    ethylbenzene 36.88
    MIBK 74.54
    2-propoxyethanol 103.64
    tert-butanol 38.05
    MTBE 45.78
    2-butoxyethanol 80.13
    propionic acid 133.1
    o-xylene 41.32
    formic acid 141.54
    diethyl ether 63.91
    m-xylene 41.29
    p-xylene 51.94
    chlorobenzene 138.74
    dimethyl carbonate 238.99
    n-octane 4.98
    formamide 297.25
    cyclopentanone 414.1
    2-pentanone 134.64
    anisole 116.63
    cyclopentyl methyl ether 93.19
    gamma-butyrolactone 525.42
    1-methoxy-2-propanol 109.81
    pyridine 299.28
    3-pentanone 127.7
    furfural 523.47
    n-dodecane 5.48
    diethylene glycol 137.3
    diisopropyl ether 24.28
    tert-amyl alcohol 27.32
    acetylacetone 310.46
    n-hexadecane 6.27
    acetophenone 135.37
    methyl propionate 190.69
    isopentyl acetate 77.26
    trichloroethylene 423.15
    n-nonanol 34.92
    cyclohexanol 27.92
    benzyl alcohol 73.23
    2-ethylhexanol 29.68
    isooctanol 26.54
    dipropyl ether 48.27
    1,2-dichlorobenzene 129.63
    ethyl lactate 74.55
    propylene carbonate 252.06
    n-methylformamide 434.03
    2-pentanol 17.32
    n-pentane 2.85
    1-propoxy-2-propanol 71.25
    1-methoxy-2-propyl acetate 115.9
    2-(2-methoxypropoxy) propanol 103.24
    mesitylene 30.0
    ε-caprolactone 198.14
    p-cymene 26.78
    epichlorohydrin 352.0
    1,1,1-trichloroethane 159.34
    2-aminoethanol 65.6
    morpholine-4-carbaldehyde 530.96
    sulfolane 550.69
    2,2,4-trimethylpentane 2.98
    2-methyltetrahydrofuran 131.85
    n-hexyl acetate 103.69
    isooctane 3.19
    2-(2-butoxyethoxy)ethanol 129.55
    sec-butyl acetate 64.22
    tert-butyl acetate 93.97
    decalin 6.89
    glycerin 103.25
    diglyme 336.53
    acrylic acid 214.72
    isopropyl myristate 44.84
    n-butyric acid 97.2
    acetyl acetate 177.98
    di(2-ethylhexyl) phthalate 44.34
    ethyl propionate 100.23
    nitromethane 787.6
    1,2-diethoxyethane 122.8
    benzonitrile 156.54
    trioctyl phosphate 33.7
    1-bromopropane 54.45
    gamma-valerolactone 466.24
    n-decanol 27.66
    triethyl phosphate 47.22
    4-methyl-2-pentanol 16.49
    propionitrile 117.17
    vinylene carbonate 284.87
    1,1,2-trichlorotrifluoroethane 304.86
    DMS 197.45
    cumene 26.21
    2-octanol 23.07
    2-hexanone 97.06
    octyl acetate 56.4
    limonene 32.88
    1,2-dimethoxyethane 210.05
    ethyl orthosilicate 40.18
    tributyl phosphate 40.49
    diacetone alcohol 105.54
    N,N-dimethylaniline 74.58
    acrylonitrile 250.88
    aniline 78.22
    1,3-propanediol 60.96
    bromobenzene 138.04
    dibromomethane 132.02
    1,1,2,2-tetrachloroethane 276.9
    2-methyl-cyclohexyl acetate 59.84
    tetrabutyl urea 62.48
    diisobutyl methanol 23.76
    2-phenylethanol 67.3
    styrene 57.46
    dioctyl adipate 68.97
    dimethyl sulfate 406.51
    ethyl butyrate 75.9
    methyl lactate 138.99
    butyl lactate 65.51
    diethyl carbonate 66.61
    propanediol butyl ether 87.69
    triethyl orthoformate 54.06
    p-tert-butyltoluene 26.77
    methyl 4-tert-butylbenzoate 100.48
    morpholine 216.08
    tert-butylamine 20.79
    n-dodecanol 22.91
    dimethoxymethane 339.26
    ethylene carbonate 198.11
    cyrene 113.45
    2-ethoxyethyl acetate 144.07
    2-ethylhexyl acetate 64.16
    1,2,4-trichlorobenzene 149.6
    4-methylpyridine 208.22
    dibutyl ether 49.91
    2,6-dimethyl-4-heptanol 23.76
    DEF 205.87
    dimethyl isosorbide 168.71
    tetrachloroethylene 191.19
    eugenol 105.84
    triacetin 169.27
    span 80 74.03
    1,4-butanediol 37.72
    1,1-dichloroethane 144.86
    2-methyl-1-pentanol 23.09
    methyl formate 428.36
    2-methyl-1-butanol 18.31
    n-decane 7.97
    butyronitrile 76.31
    3,7-dimethyl-1-octanol 33.89
    1-chlorooctane 31.3
    1-chlorotetradecane 15.4
    n-nonane 7.41
    undecane 6.44
    tert-butylcyclohexane 6.59
    cyclooctane 3.05
    cyclopentanol 50.62
    tetrahydropyran 114.71
    tert-amyl methyl ether 38.28
    2,5,8-trioxanonane 217.48
    1-hexene 16.96
    2-isopropoxyethanol 63.41
    2,2,2-trifluoroethanol 132.92
    methyl butyrate 126.45

    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