2-Nitrotoluene

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  • Identifiers

    CAS number
    88-72-2

    Molecular formula
    C7H7NO2

    SMILES
    CC1=CC=CC=C1[N+](=O)[O-]

    Safety labels

    Irritant
    Irritant

    Health Hazard
    Health

    Environmental Hazard
    Environmental

  • Odor profile

    Sweet 65.18%
    Floral 59.56%
    Powdery 46.21%
    Honey 44.07%
    Phenolic 41.46%
    Hay 34.03%
    Neroli 32.78%
    Coumarinic 32.67%
    Vanilla 32.05%
    Almond 31.68%

    Scent© AI

    Odor threshold

    • Odor Threshold Low: 0.05 [mmHg]. Odor threshold from "Quick Guide: The Electronic NIOSH Pocket Guide to Chemical Hazards"
    • 0.05 mg/l

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    7.73 (neutral)

    Molecular weight
    137.14 g/mol

    Melting point expt.

    • 14.9 °F (NTP, 1992)
    • -9.55 °C (alpha-form); -3.85 °C (beta-form)
    • 130 °F (54 °C)
    • -10 °C
    • 25 °F

    Boiling point

    • 431.1 °F at 760 mmHg (NTP, 1992)
    • 222 °C
    • 460 °F (238 °C)
    • 432 °F

    Flash point est.
    95.44 ˚C

    Flash point expt.

    • 223 °F (NTP, 1992)
    • 95 °C
    • 95 °C; open cup
    • 106 °C; 223 °F (Closed cup)
    • 95 °C c.c.
    • 223 °F

    Solubility expt.

    • less than 1 mg/mL at 70 °F (NTP, 1992)
    • Soluble in alcohol, benzene, petroleum ether
    • SOL IN CHLOROFORM
    • Soluble in carbon tetrachloride; miscible in ethanol and ethyl ether
    • In water, 650 mg/L at 30 °C; 609 mg/L at 20 °C
    • All isomers are almost insoluble in water, /but/ soluble in benzene.
    • Solubility in water, g/100ml at 20 °C: 0.044 (very poor)
    • 0.07%

  • Synonyms

    • 2-Nitrotoluene
    • 1-Methyl-2-nitrobenzene
    • 88-72-2
    • O-NITROTOLUENE
    • NITROTOLUENE
    • o-Nitrotoluol
    • o-Methylnitrobenzene
    • Toluene, o-nitro-
    • 2-Methyl-1-nitrobenzene
    • 2-Methylnitrobenzene
    • 2-Nitrotoluol
    • ortho-Nitrotoluol
    • Benzene, 1-methyl-2-nitro-
    • 1321-12-6
    • 1-methyl-2-nitro-benzene
    • NSC 9577
    • ONT
    • 6Q9N88YIAY
    • MLS001055384
    • DTXSID4025791
    • CHEBI:33098
    • NSC-9577
    • o-NT
    • SMR000677946
    • ortho-nitrotoluene
    • Nitrotoluene, o-
    • 2-Nitrotoluene, >=99%
    • DTXCID005791
    • CAS-88-72-2
    • CCRIS 1224
    • HSDB 2189
    • Nitrotoluene, o-isomer
    • EINECS 201-853-3
    • UNII-6Q9N88YIAY
    • AI3-16311
    • 2-nitro toluene
    • 2-nitro-toluene
    • o-mononitrotoluene
    • Benzene,methylnitro-
    • MFCD00007157
    • o-methyl nitrobenzene
    • 2-methyl-nitrobenzene
    • o-Nitrotoluene, liquid
    • TOLUENE,2-NITRO
    • ORTHO NITROTOLUENE
    • NITROTOLUENE, 2-
    • EC 201-853-3
    • cid_6944
    • WLN: WNR B1
    • O-NITROTOLUENE [MI]
    • SCHEMBL26788
    • CHEMBL47047
    • 2-NITROTOLUENE [HSDB]
    • 2-NITROTOLUENE [IARC]
    • SCHEMBL8008054
    • BDBM91068
    • NSC9577
    • HMS3039E06
    • 2-Nitrotoluene, analytical standard
    • Tox21_202393
    • Tox21_300032
    • STL283955
    • AKOS000120143
    • UN-1664
    • NCGC00090723-01
    • NCGC00090723-02
    • NCGC00090723-03
    • NCGC00254124-01
    • NCGC00259942-01
    • BS-43806
    • DB-365209
    • N0275
    • NS00005656
    • EN300-19370
    • o-Nitrotoluene, liquid [UN1664] [Poison]
    • C19597
    • Q2533785
    • F9995-1659
    • InChI=1/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 143.38
    methanol 163.88
    isopropanol 95.91
    water 0.72
    ethyl acetate 1087.81
    n-propanol 122.85
    acetone 1099.32
    n-butanol 119.55
    acetonitrile 1187.0
    DMF 1417.04
    toluene 395.02
    isobutanol 83.54
    1,4-dioxane 1221.82
    methyl acetate 1240.2
    THF 1154.59
    2-butanone 972.34
    n-pentanol 114.24
    sec-butanol 119.61
    n-hexane 36.7
    ethylene glycol 50.32
    NMP 1297.42
    cyclohexane 74.27
    DMSO 906.76
    n-butyl acetate 420.66
    n-octanol 100.65
    chloroform 1184.6
    n-propyl acetate 433.06
    acetic acid 350.1
    dichloromethane 1442.54
    cyclohexanone 1035.61
    propylene glycol 44.24
    isopropyl acetate 386.1
    DMAc 771.12
    2-ethoxyethanol 299.05
    isopentanol 115.9
    n-heptane 24.83
    ethyl formate 463.9
    1,2-dichloroethane 1339.82
    n-hexanol 153.81
    2-methoxyethanol 443.65
    isobutyl acetate 172.24
    tetrachloromethane 128.15
    n-pentyl acetate 232.47
    transcutol 1896.87
    n-heptanol 75.33
    ethylbenzene 192.88
    MIBK 284.27
    2-propoxyethanol 378.49
    tert-butanol 149.56
    MTBE 282.16
    2-butoxyethanol 190.16
    propionic acid 295.96
    o-xylene 215.06
    formic acid 146.29
    diethyl ether 518.65
    m-xylene 234.93
    p-xylene 226.56
    chlorobenzene 712.41
    dimethyl carbonate 456.72
    n-octane 12.95
    formamide 434.18
    cyclopentanone 1201.15
    2-pentanone 643.43
    anisole 501.34
    cyclopentyl methyl ether 487.12
    gamma-butyrolactone 1601.65
    1-methoxy-2-propanol 322.73
    pyridine 1035.38
    3-pentanone 622.66
    furfural 1235.71
    n-dodecane 12.54
    diethylene glycol 321.35
    diisopropyl ether 134.19
    tert-amyl alcohol 145.56
    acetylacetone 936.57
    n-hexadecane 15.14
    acetophenone 449.48
    methyl propionate 811.99
    isopentyl acetate 292.48
    trichloroethylene 2512.01
    n-nonanol 97.49
    cyclohexanol 182.46
    benzyl alcohol 245.52
    2-ethylhexanol 109.79
    isooctanol 66.83
    dipropyl ether 172.72
    1,2-dichlorobenzene 600.13
    ethyl lactate 170.21
    propylene carbonate 670.19
    n-methylformamide 671.72
    2-pentanol 109.9
    n-pentane 28.47
    1-propoxy-2-propanol 239.13
    1-methoxy-2-propyl acetate 444.79
    2-(2-methoxypropoxy) propanol 316.4
    mesitylene 142.48
    ε-caprolactone 846.11
    p-cymene 84.65
    epichlorohydrin 1620.33
    1,1,1-trichloroethane 965.11
    2-aminoethanol 77.5
    morpholine-4-carbaldehyde 1103.48
    sulfolane 1291.21
    2,2,4-trimethylpentane 17.29
    2-methyltetrahydrofuran 826.79
    n-hexyl acetate 385.54
    isooctane 17.2
    2-(2-butoxyethoxy)ethanol 436.85
    sec-butyl acetate 247.81
    tert-butyl acetate 399.59
    decalin 38.89
    glycerin 96.82
    diglyme 890.83
    acrylic acid 355.21
    isopropyl myristate 136.61
    n-butyric acid 312.86
    acetyl acetate 604.19
    di(2-ethylhexyl) phthalate 111.21
    ethyl propionate 439.77
    nitromethane 2017.28
    1,2-diethoxyethane 544.58
    benzonitrile 536.59
    trioctyl phosphate 79.89
    1-bromopropane 478.39
    gamma-valerolactone 1271.76
    n-decanol 75.42
    triethyl phosphate 143.57
    4-methyl-2-pentanol 79.24
    propionitrile 499.05
    vinylene carbonate 690.46
    1,1,2-trichlorotrifluoroethane 613.22
    DMS 534.61
    cumene 99.38
    2-octanol 63.21
    2-hexanone 418.38
    octyl acetate 178.19
    limonene 113.69
    1,2-dimethoxyethane 661.14
    ethyl orthosilicate 123.66
    tributyl phosphate 120.94
    diacetone alcohol 379.04
    N,N-dimethylaniline 223.83
    acrylonitrile 867.47
    aniline 326.56
    1,3-propanediol 131.24
    bromobenzene 782.72
    dibromomethane 835.37
    1,1,2,2-tetrachloroethane 1427.02
    2-methyl-cyclohexyl acetate 196.66
    tetrabutyl urea 151.89
    diisobutyl methanol 73.55
    2-phenylethanol 257.17
    styrene 286.27
    dioctyl adipate 210.03
    dimethyl sulfate 673.53
    ethyl butyrate 297.06
    methyl lactate 271.62
    butyl lactate 156.79
    diethyl carbonate 239.22
    propanediol butyl ether 191.22
    triethyl orthoformate 177.31
    p-tert-butyltoluene 85.04
    methyl 4-tert-butylbenzoate 290.97
    morpholine 1004.31
    tert-butylamine 87.85
    n-dodecanol 58.84
    dimethoxymethane 717.02
    ethylene carbonate 525.08
    cyrene 263.24
    2-ethoxyethyl acetate 458.15
    2-ethylhexyl acetate 241.69
    1,2,4-trichlorobenzene 644.69
    4-methylpyridine 963.36
    dibutyl ether 186.47
    2,6-dimethyl-4-heptanol 73.55
    DEF 742.1
    dimethyl isosorbide 572.47
    tetrachloroethylene 774.12
    eugenol 276.45
    triacetin 405.98
    span 80 213.89
    1,4-butanediol 62.77
    1,1-dichloroethane 1044.13
    2-methyl-1-pentanol 114.06
    methyl formate 679.59
    2-methyl-1-butanol 104.53
    n-decane 18.83
    butyronitrile 367.74
    3,7-dimethyl-1-octanol 111.61
    1-chlorooctane 98.43
    1-chlorotetradecane 42.68
    n-nonane 17.68
    undecane 15.26
    tert-butylcyclohexane 29.33
    cyclooctane 25.62
    cyclopentanol 210.96
    tetrahydropyran 833.81
    tert-amyl methyl ether 228.76
    2,5,8-trioxanonane 609.53
    1-hexene 133.04
    2-isopropoxyethanol 211.52
    2,2,2-trifluoroethanol 208.73
    methyl butyrate 500.89

    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