2-Nitrobiphenyl

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  • Identifiers

    CAS number
    86-00-0

    Molecular formula
    C12H9NO2

    SMILES
    C1=CC=C(C=C1)C2=CC=CC=C2[N+](=O)[O-]

    Safety labels

    Irritant
    Irritant

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Floral 73.95%
    Honey 54.72%
    Sweet 53.81%
    Balsamic 49.81%
    Powdery 43.03%
    Rose 40.56%
    Neroli 40.07%
    Orange 34.55%
    Phenolic 31.81%
    Spicy 29.16%

     

    Flavor
    Bitter 57.33%
    Balsam 31.38%
    Honey 28.77%
    Odorless 27.51%
    Mild 24.46%
    Nitrile 23.51%
    Urine 22.21%
    Rose 21.97%
    Naphthelene 21.96%
    Moth ball 21.87%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.7

    pKa est.
    7.73 (neutral)

    Molecular weight
    199.2 g/mol

    Melting point expt.

    • 97 to 100 °F (NTP, 1992)

    Boiling point

    • 608 °F at 760 mmHg (NTP, 1992)

    Flash point

    • 159.93 ˚C est.
    • 290 °F (NTP, 1992)

    Solubility expt.

    • less than 1 mg/mL at 72 °F (NTP, 1992)

  • Synonyms

    • 2-Nitrobiphenyl
    • 2-Nitrodiphenyl
    • 2-Nitro-1,1'-biphenyl
    • O-NITROBIPHENYL
    • 2'-Nitrobiphenyl
    • CCRIS 962
    • NSC 5532
    • EINECS 201-646-8
    • UNII-8R1N47E4DT
    • CP 368
    • 8R1N47E4DT
    • DTXSID9025746
    • AI3-02563
    • NSC-5532
    • O-NITROBIPHENYL [MI]
    • DTXCID505746
    • oNitrobiphenyl
    • oNitrodiphenyl
    • 2Nitrodiphenyl
    • Biphenyl, 2nitro
    • 2Phenylnitrobenzene
    • 2Nitro1,1'biphenyl
    • RefChem:88717
    • 1,1'Biphenyl, 2nitro
    • InChI=1/C12H9NO2/c14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9
    • YOJKKXRJMXIKSR-UHFFFAOYSA-N
    • 86-00-0
    • o-Nitrodiphenyl
    • 1-nitro-2-phenylbenzene
    • Biphenyl, 2-nitro-
    • 2-Phenylnitrobenzene
    • 1,1'-Biphenyl, 2-nitro-
    • 2-NITRO-BIPHENYL
    • ONB
    • MFCD00007126
    • 1-nitro-2-phenyl-benzene
    • mononitrobiphenyl
    • o-Nitrophenyl benzene
    • WLN: WNR BR
    • SCHEMBL44392
    • 2-Nitro-1,1'-biphenyl #
    • SCHEMBL3534126
    • SCHEMBL3535919
    • SCHEMBL3540428
    • SCHEMBL3541396
    • SCHEMBL4375599
    • SCHEMBL4375603
    • SCHEMBL6806454
    • CHEMBL1391678
    • SCHEMBL30196067
    • NSC5532
    • Tox21_200759
    • CX1295
    • MSK001886
    • SBB008510
    • AKOS015833476
    • MSK001886-100T
    • CAS-86-00-0
    • MSK001886-1000T
    • NCGC00091631-01
    • NCGC00091631-02
    • NCGC00258313-01
    • AC-19053
    • AS-46652
    • 2-Nitrobiphenyl 10 microg/mL in Cyclohexane
    • N0194
    • NS00039111
    • ST50406174
    • 2-Nitrodiphenyl Solution in Toluene, 100ug/mL
    • 2-Nitrodiphenyl Solution in Toluene, 1000ug/mL
    • A841525
    • F214987
    • Q27270916
    • dibutyl 5,5,5-trichloropentyl phosphate;2-NITRO-BIPHENYL
    • 86-00-0

  • Applications

    2-Nitrobiphenyl (CAS 86-00-0) is commonly used as an organic synthesis intermediate. It serves as a precursor to anilines after nitro reduction, enabling the production of arylamine dyes and pigments for coatings, inks, and plastics. It also functions as a building block in pharmaceutical synthesis, contributing to routes for small-molecule intermediates. In specialty chemistry, it is utilized as a starting material for liquid-crystal and other electronic-material compounds. Additionally, it is employed in research and development as a versatile nitroaromatic scaffold for various synthetic transformations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 130.59
    methanol 125.0
    isopropanol 76.85
    water 0.17
    ethyl acetate 1588.89
    n-propanol 115.93
    acetone 2310.63
    n-butanol 94.9
    acetonitrile 1939.2
    DMF 4173.63
    toluene 1435.29
    isobutanol 72.05
    1,4-dioxane 1508.45
    methyl acetate 2023.03
    THF 1976.9
    2-butanone 1984.58
    n-pentanol 68.99
    sec-butanol 88.05
    n-hexane 18.0
    ethylene glycol 48.11
    NMP 3159.17
    cyclohexane 55.75
    DMSO 2074.67
    n-butyl acetate 579.65
    n-octanol 72.29
    chloroform 2510.32
    n-propyl acetate 589.3
    acetic acid 272.73
    dichloromethane 4567.72
    cyclohexanone 2570.66
    propylene glycol 39.85
    isopropyl acetate 587.23
    DMAc 2352.89
    2-ethoxyethanol 201.81
    isopentanol 82.21
    n-heptane 18.2
    ethyl formate 729.05
    1,2-dichloroethane 4242.18
    n-hexanol 92.61
    2-methoxyethanol 432.23
    isobutyl acetate 238.54
    tetrachloromethane 164.85
    n-pentyl acetate 312.1
    transcutol 1399.37
    n-heptanol 54.26
    ethylbenzene 326.43
    MIBK 423.8
    2-propoxyethanol 251.33
    tert-butanol 89.92
    MTBE 264.83
    2-butoxyethanol 151.32
    propionic acid 321.24
    o-xylene 449.16
    formic acid 88.46
    diethyl ether 550.22
    m-xylene 439.9
    p-xylene 355.89
    chlorobenzene 1669.82
    dimethyl carbonate 971.77
    n-octane 10.15
    formamide 613.29
    cyclopentanone 3553.98
    2-pentanone 1208.41
    anisole 811.01
    cyclopentyl methyl ether 803.07
    gamma-butyrolactone 3513.25
    1-methoxy-2-propanol 273.3
    pyridine 3361.74
    3-pentanone 1318.94
    furfural 2589.84
    n-dodecane 9.14
    diethylene glycol 179.96
    diisopropyl ether 115.19
    tert-amyl alcohol 90.69
    acetylacetone 1872.89
    n-hexadecane 11.97
    acetophenone 841.62
    methyl propionate 1563.42
    isopentyl acetate 390.47
    trichloroethylene 7122.67
    n-nonanol 66.22
    cyclohexanol 177.44
    benzyl alcohol 335.4
    2-ethylhexanol 82.83
    isooctanol 47.49
    dipropyl ether 179.4
    1,2-dichlorobenzene 1305.52
    ethyl lactate 156.08
    propylene carbonate 1291.65
    n-methylformamide 1492.49
    2-pentanol 66.17
    n-pentane 12.31
    1-propoxy-2-propanol 178.5
    1-methoxy-2-propyl acetate 520.91
    2-(2-methoxypropoxy) propanol 211.97
    mesitylene 193.45
    ε-caprolactone 1629.03
    p-cymene 106.57
    epichlorohydrin 4617.84
    1,1,1-trichloroethane 1838.9
    2-aminoethanol 74.67
    morpholine-4-carbaldehyde 2130.63
    sulfolane 2847.15
    2,2,4-trimethylpentane 9.87
    2-methyltetrahydrofuran 1276.09
    n-hexyl acetate 450.18
    isooctane 8.53
    2-(2-butoxyethoxy)ethanol 294.02
    sec-butyl acetate 311.62
    tert-butyl acetate 458.4
    decalin 35.65
    glycerin 76.46
    diglyme 948.56
    acrylic acid 410.85
    isopropyl myristate 134.52
    n-butyric acid 327.61
    acetyl acetate 887.69
    di(2-ethylhexyl) phthalate 101.64
    ethyl propionate 610.88
    nitromethane 2924.44
    1,2-diethoxyethane 528.68
    benzonitrile 1051.89
    trioctyl phosphate 69.32
    1-bromopropane 831.2
    gamma-valerolactone 3036.16
    n-decanol 50.33
    triethyl phosphate 157.59
    4-methyl-2-pentanol 44.18
    propionitrile 835.58
    vinylene carbonate 1283.34
    1,1,2-trichlorotrifluoroethane 1035.65
    DMS 797.75
    cumene 130.17
    2-octanol 45.73
    2-hexanone 572.23
    octyl acetate 176.51
    limonene 147.11
    1,2-dimethoxyethane 840.55
    ethyl orthosilicate 121.84
    tributyl phosphate 108.55
    diacetone alcohol 377.48
    N,N-dimethylaniline 317.97
    acrylonitrile 1751.8
    aniline 767.59
    1,3-propanediol 108.62
    bromobenzene 2018.67
    dibromomethane 2084.45
    1,1,2,2-tetrachloroethane 3514.14
    2-methyl-cyclohexyl acetate 227.52
    tetrabutyl urea 164.48
    diisobutyl methanol 56.26
    2-phenylethanol 275.9
    styrene 535.51
    dioctyl adipate 221.56
    dimethyl sulfate 1478.74
    ethyl butyrate 380.84
    methyl lactate 341.67
    butyl lactate 157.27
    diethyl carbonate 272.43
    propanediol butyl ether 141.45
    triethyl orthoformate 180.75
    p-tert-butyltoluene 97.73
    methyl 4-tert-butylbenzoate 316.57
    morpholine 1329.49
    tert-butylamine 52.18
    n-dodecanol 39.32
    dimethoxymethane 1376.66
    ethylene carbonate 928.88
    cyrene 246.67
    2-ethoxyethyl acetate 580.62
    2-ethylhexyl acetate 327.32
    1,2,4-trichlorobenzene 1459.72
    4-methylpyridine 3119.36
    dibutyl ether 201.05
    2,6-dimethyl-4-heptanol 56.26
    DEF 1735.54
    dimethyl isosorbide 535.34
    tetrachloroethylene 1849.21
    eugenol 272.08
    triacetin 473.49
    span 80 147.04
    1,4-butanediol 42.36
    1,1-dichloroethane 2324.1
    2-methyl-1-pentanol 73.04
    methyl formate 1375.76
    2-methyl-1-butanol 82.43
    n-decane 14.99
    butyronitrile 515.45
    3,7-dimethyl-1-octanol 83.43
    1-chlorooctane 107.57
    1-chlorotetradecane 40.45
    n-nonane 14.18
    undecane 11.53
    tert-butylcyclohexane 22.23
    cyclooctane 20.71
    cyclopentanol 249.96
    tetrahydropyran 1108.45
    tert-amyl methyl ether 222.96
    2,5,8-trioxanonane 503.04
    1-hexene 99.64
    2-isopropoxyethanol 136.59
    2,2,2-trifluoroethanol 186.89
    methyl butyrate 819.96

    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