Nitrobenzene

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  • Identifiers

    CAS number
    98-95-3

    Molecular formula
    C6H5NO2

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

    Safety labels

    Acute Toxic
    Acute Toxic

    Health Hazard
    Health

  • Odor profile

    Sweet 51.45%
    Balsamic 47.48%
    Honey 42.01%
    Phenolic 40.14%
    Floral 38.71%
    Powdery 36.64%
    Almond 34.77%
    Bitter 32.32%
    Odorless 31.98%
    Spicy 31.42%

    Scent© AI

    Odor threshold>

    • Odor Threshold Low: 0.07 [mmHg]. Odor Threshold High: 1.9 [mmHg]. Detection odor threshold from AIHA (mean = 0.37 ppm)
    • Odor detection in air: 1.46x10-2 mg/l /vapor/, purity not specified.
    • Odor recogniton in air: 4.70x10-3 ppm, chemically pure.
    • Odor detection in air: 1.90 ppm, chemically pure.
    • Nitrobenzene odor low, 0.0235 mg/cu m; odor high, 9.50 mg/cu m.

  • Properties

    XLogP3-AA
    1.9

    Molecular weight
    123.11 g/mol

    Melting point expt.

    • 42 °F (EPA, 1998)
    • 5.7 °C
    • 5 °C
    • 42 °F

    Boiling point

    • 411.4 °F at 760 mmHg (EPA, 1998)
    • 210.8 °C
    • 211 °C
    • 411 °F

    Flash point est.
    81.2 ˚C

    Flash point expt.

    • 190.4 °F (EPA, 1998)
    • 88 °C
    • 190 °F (88 °C) (Closed cup)
    • 88 °C c.c.
    • 190 °F

    Solubility expt.

    • Insoluble (<1 mg/ml at 75 °F) (NTP, 1992)
    • Slightly soluble in carbon tetrachloride; very soluble in ethanol, diethyl ether, acetone, benzene
    • Soluble in ~500 parts water; freely soluble in alcohol, benzene, ether, oils
    • Readily soluble in most organic solvents and is completely miscible with diethyl ether, benzene, and alcohol.
    • Slightly soluble in water with a solublity of 0.19% at 20 °C and 0.8% at 80 °C
    • In water, 2.09X10+3 mg/L at 25 °C
    • 2.09 mg/mL at 25 °C
    • Solubility in water, g/100ml: 0.2
    • 0.2%

  • Synonyms

    • NITROBENZENE
    • 98-95-3
    • Nitrobenzol
    • Benzene, nitro-
    • nitro-Benzene
    • Essence of mirbane
    • Nitrobenzeen
    • Nitrobenzen
    • Mononitrobenzene
    • Essence of Myrbane
    • p-Nitrobenzene
    • RCRA waste number U169
    • Caswell No. 600
    • NCI-C60082
    • 1-nitrobenzene
    • NSC 9573
    • CCRIS 2841
    • HSDB 104
    • BENZENE-NO2
    • CHEBI:27798
    • UNII-E57JCN6SSY
    • E57JCN6SSY
    • EINECS 202-716-0
    • EPA Pesticide Chemical Code 056501
    • BENZENE,NITRO
    • DTXSID3020964
    • AI3-01239
    • NSC-9573
    • NITRO-15N-BENZENE
    • UN1662
    • DTXCID30964
    • NSC9573
    • EC 202-716-0
    • NCGC00091398-02
    • NITROBENZENE (IARC)
    • NITROBENZENE [IARC]
    • NITROBENZENE (MART.)
    • NITROBENZENE [MART.]
    • Nitrobenzeen [Dutch]
    • Nitrobenzen [Polish]
    • CAS-98-95-3
    • NBZ
    • RCRA waste no. U169
    • nitro benzene
    • p-Nitrophenyl
    • 3-nitrobenzene
    • 4-nitrobenzene
    • Mononitrol benzol
    • mono nitro benzene
    • Nitrobenzol, liquid
    • Pnp, p-nitrophenol
    • MFCD00007043
    • Nitrobenzene Standard
    • Nitrobenzeen(DUTCH)
    • Nitrobenzen(POLISH)
    • PhNO2
    • Nitrobenzene [WHO-DD]
    • WLN: WNR
    • NITROBENZENE [MI]
    • Nitrobenzol, liquid(DOT)
    • Nigrosine spirit soluble B
    • bmse000676
    • Epitope ID:117707
    • NITROBENZENE [HSDB]
    • NITROBENZENE, LIQUID
    • SCHEMBL20411
    • ghl.PD_Mitscher_leg0.646
    • BIDD:ER0702
    • CHEMBL15750
    • Nitrobenzene, LR, >=99%
    • NITROBENZENE (13C6)
    • NITROBENZENE, (LIQUID)
    • SCHEMBL11481750
    • Nitrobenzene, analytical standard
    • DTXSID401317739
    • Tox21_111127
    • Tox21_201750
    • Tox21_300508
    • BDBM50352162
    • Nitrobenzene [UN1662] [Poison]
    • Nitrobenzene, ReagentPlus(R), 99%
    • STL282724
    • AKOS000120124
    • FN49113
    • Nitrobenzene 10 microg/mL in Methanol
    • UN 1662
    • Nitrobenzene 100 microg/mL in Methanol
    • Nitrobenzene, ACS reagent, >=99.0%
    • USEPA/OPP Pesticide Code: 056501
    • MSK000945-1000M
    • NCGC00091398-01
    • NCGC00091398-03
    • NCGC00091398-04
    • NCGC00254526-01
    • NCGC00259299-01
    • Nitrobenzene, p.a., ACS reagent, 99.0%
    • Nitrobenzene, SAJ first grade, >=99.0%
    • Hydroxy(phenyl)azane oxide (ACD/Name 4.0)
    • N0758
    • Nitrobenzene, JIS special grade, >=99.5%
    • NS00001683
    • Nitrobenzene Solution in Methanol, 1000ug/mL
    • C06813
    • Nitrobenzene, PESTANAL(R), analytical standard
    • A845934
    • Q407290
    • F0001-2324
    • Z104473626
    • InChI=1/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5
    • 202-716-0

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 429.74
    methanol 724.35
    isopropanol 233.49
    water 2.56
    ethyl acetate 1930.56
    n-propanol 339.92
    acetone 2433.68
    n-butanol 292.13
    acetonitrile 2980.72
    DMF 4639.48
    toluene 456.6
    isobutanol 203.68
    1,4-dioxane 1372.13
    methyl acetate 2966.14
    THF 1197.56
    2-butanone 2173.94
    n-pentanol 229.41
    sec-butanol 319.57
    n-hexane 37.15
    ethylene glycol 165.32
    NMP 2119.88
    cyclohexane 52.36
    DMSO 1849.14
    n-butyl acetate 606.57
    n-octanol 286.45
    chloroform 1328.51
    n-propyl acetate 799.61
    acetic acid 729.88
    dichloromethane 1702.43
    cyclohexanone 1377.59
    propylene glycol 139.23
    isopropyl acetate 614.35
    DMAc 2832.81
    2-ethoxyethanol 710.07
    isopentanol 238.03
    n-heptane 29.06
    ethyl formate 1157.07
    1,2-dichloroethane 1650.99
    n-hexanol 223.92
    2-methoxyethanol 1356.67
    isobutyl acetate 274.27
    tetrachloromethane 119.82
    n-pentyl acetate 424.83
    transcutol 6013.04
    n-heptanol 137.65
    ethylbenzene 297.95
    MIBK 433.92
    2-propoxyethanol 579.7
    tert-butanol 259.4
    MTBE 460.18
    2-butoxyethanol 391.75
    propionic acid 630.22
    o-xylene 304.52
    formic acid 372.29
    diethyl ether 726.28
    m-xylene 278.7
    p-xylene 325.73
    chlorobenzene 808.18
    dimethyl carbonate 861.54
    n-octane 24.47
    formamide 1241.22
    cyclopentanone 1528.34
    2-pentanone 1196.32
    anisole 817.68
    cyclopentyl methyl ether 518.4
    gamma-butyrolactone 1832.39
    1-methoxy-2-propanol 733.05
    pyridine 1771.06
    3-pentanone 1141.68
    furfural 2181.24
    n-dodecane 28.0
    diethylene glycol 564.64
    diisopropyl ether 149.26
    tert-amyl alcohol 310.77
    acetylacetone 1671.13
    n-hexadecane 32.94
    acetophenone 806.65
    methyl propionate 1699.78
    isopentyl acetate 431.5
    trichloroethylene 3430.11
    n-nonanol 245.02
    cyclohexanol 257.23
    benzyl alcohol 439.27
    2-ethylhexanol 161.42
    isooctanol 111.15
    dipropyl ether 225.3
    1,2-dichlorobenzene 763.86
    ethyl lactate 327.91
    propylene carbonate 879.15
    n-methylformamide 2239.82
    2-pentanol 224.03
    n-pentane 32.21
    1-propoxy-2-propanol 398.99
    1-methoxy-2-propyl acetate 639.76
    2-(2-methoxypropoxy) propanol 671.07
    mesitylene 159.93
    ε-caprolactone 1198.17
    p-cymene 112.95
    epichlorohydrin 2264.81
    1,1,1-trichloroethane 1053.89
    2-aminoethanol 238.21
    morpholine-4-carbaldehyde 2150.16
    sulfolane 1364.57
    2,2,4-trimethylpentane 21.47
    2-methyltetrahydrofuran 893.55
    n-hexyl acetate 794.69
    isooctane 18.53
    2-(2-butoxyethoxy)ethanol 1132.68
    sec-butyl acetate 398.31
    tert-butyl acetate 515.46
    decalin 40.9
    glycerin 251.73
    diglyme 2214.31
    acrylic acid 710.55
    isopropyl myristate 233.95
    n-butyric acid 602.55
    acetyl acetate 1076.25
    di(2-ethylhexyl) phthalate 185.16
    ethyl propionate 818.91
    nitromethane 5026.81
    1,2-diethoxyethane 1087.06
    benzonitrile 958.29
    trioctyl phosphate 136.41
    1-bromopropane 528.98
    gamma-valerolactone 1918.78
    n-decanol 187.12
    triethyl phosphate 199.98
    4-methyl-2-pentanol 121.15
    propionitrile 1110.13
    vinylene carbonate 1037.95
    1,1,2-trichlorotrifluoroethane 1013.27
    DMS 1103.57
    cumene 143.81
    2-octanol 138.31
    2-hexanone 713.6
    octyl acetate 336.47
    limonene 141.67
    1,2-dimethoxyethane 1506.06
    ethyl orthosilicate 162.08
    tributyl phosphate 215.55
    diacetone alcohol 555.25
    N,N-dimethylaniline 367.94
    acrylonitrile 2092.69
    aniline 423.24
    1,3-propanediol 376.95
    bromobenzene 806.06
    dibromomethane 862.91
    1,1,2,2-tetrachloroethane 1959.45
    2-methyl-cyclohexyl acetate 246.03
    tetrabutyl urea 300.32
    diisobutyl methanol 106.01
    2-phenylethanol 368.96
    styrene 443.0
    dioctyl adipate 352.11
    dimethyl sulfate 1114.03
    ethyl butyrate 437.82
    methyl lactate 595.52
    butyl lactate 343.87
    diethyl carbonate 352.42
    propanediol butyl ether 572.33
    triethyl orthoformate 240.52
    p-tert-butyltoluene 103.31
    methyl 4-tert-butylbenzoate 458.64
    morpholine 1414.29
    tert-butylamine 128.94
    n-dodecanol 143.52
    dimethoxymethane 1580.81
    ethylene carbonate 726.89
    cyrene 364.34
    2-ethoxyethyl acetate 876.4
    2-ethylhexyl acetate 337.72
    1,2,4-trichlorobenzene 826.07
    4-methylpyridine 1690.53
    dibutyl ether 460.39
    2,6-dimethyl-4-heptanol 106.01
    DEF 1930.74
    dimethyl isosorbide 800.17
    tetrachloroethylene 1080.4
    eugenol 526.9
    triacetin 820.56
    span 80 409.42
    1,4-butanediol 151.68
    1,1-dichloroethane 1235.79
    2-methyl-1-pentanol 205.94
    methyl formate 1946.53
    2-methyl-1-butanol 245.82
    n-decane 43.49
    butyronitrile 798.49
    3,7-dimethyl-1-octanol 251.57
    1-chlorooctane 202.88
    1-chlorotetradecane 82.21
    n-nonane 42.0
    undecane 34.83
    tert-butylcyclohexane 33.64
    cyclooctane 24.78
    cyclopentanol 266.25
    tetrahydropyran 822.32
    tert-amyl methyl ether 414.06
    2,5,8-trioxanonane 1362.83
    1-hexene 167.66
    2-isopropoxyethanol 395.67
    2,2,2-trifluoroethanol 352.97
    methyl butyrate 1045.84

    Scent© AI

1 4

IFRA standard 51

Recommendation
Prohibition
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 0 % Category 7A
Rinse-off products applied to the hair with some hand contact
 0 %
Category 2
Products applied to the axillae
 0 % Category 7B
Leave-on products applied to the hair with some hand contact
 0 %
Category 3
Products applied to the face/body using fingertips
 0 % Category 8
Products with significant anogenital exposure
 0 %
Category 4
Products related to fine fragrance
 0 % Category 9
Products with body and hand exposure, primarily rinse off
 0 %
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 0 % Category 10A
Household care products with mostly hand contact
 0 %
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 0 % Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 0 %
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 0 % Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 0 %
Category 5D
Baby Creams, baby Oils and baby talc
 0 % Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 0 %
Category 6
Products with oral and lip exposure
 0 % Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 0 %

Prohibition
Nitrobenzene should not be used as a fragrance ingredient.