1-Chloro-3-nitrobenzene

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  • Identifiers

    CAS number
    121-73-3

    Molecular formula
    C6H4ClNO2

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

    Safety labels

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

    Health Hazard
    Health

    Environmental Hazard
    Environmental

  • Odor profile

    Floral 51.73%
    Sweet 49.66%
    Powdery 38.42%
    Honey 37.98%
    Phenolic 33.09%
    Balsamic 30.67%
    Odorless 30.32%
    Animal 30.17%
    Neroli 28.79%
    Vanilla 28.01%

    Scent© AI

  • Properties

    XLogP3-AA
    2.5

    Molecular weight
    157.55 g/mol

    Melting point expt.

    • 115 °F (NTP, 1992)
    • 46 °C
    • Liquid molar volume = 0.117 cu m/kmol; IG Heat of Formation = 3.72X10+7 J/kmol; Heat of Fusion at melting point = 2.078X10+7 J/kmol
    • 44 °C

    Boiling point

    • 455 to 457 °F at 760 mmHg (NTP, 1992)
    • 236 °C at 760 mm Hg
    • 236 °C

    Flash point est.
    101.41 ˚C

    Flash point expt.

    • 261 °F (NFPA, 2010)
    • 127 °C
    • 261 °F (127 °C) (Closed cup)
    • 103 °C c.c.

    Solubility expt.

    • Insoluble (NTP, 1992)
    • Sparingly sol in cold alcohol; freely soluble in hot alcohol, chloroform, ether, carbon disulfide, and glacial acetic acid
    • Soluble in most organic solvents
    • In water, 0.273 g/L at 20 °C
    • Solubility in water at 20 °C: very poor

  • Synonyms

    • 1-Chloro-3-nitrobenzene
    • 121-73-3
    • m-Chloronitrobenzene
    • 3-Nitrochlorobenzene
    • m-Nitrochlorobenzene
    • 3-Chloronitrobenzene
    • BENZENE, 1-CHLORO-3-NITRO-
    • Chloro-m-nitrobenzene
    • 3-Chloro-1-nitrobenzene
    • Metachloronitrobenzene
    • 1-Chloro-3-nitro-benzene
    • NSC 5502
    • 8XSA3GF8O1
    • DTXSID4021971
    • CHEBI:82420
    • NSC-5502
    • DTXCID401971
    • 1-Nitro-3-chlorobenzene
    • CAS-121-73-3
    • CCRIS 3094
    • HSDB 1323
    • EINECS 204-496-1
    • UNII-8XSA3GF8O1
    • AI3-15386
    • MFCD00007202
    • meta-chloronitrobenzene
    • 3-chloro-nitro-benzene
    • Nitrobenzene, 3-chloro-
    • Nitrochlorobenzene, meta-
    • WLN: WNR CG
    • ghl.PD_Mitscher_leg0.940
    • SCHEMBL249999
    • CHEMBL166812
    • 1-Chloro-3-nitrobenzene, 95%
    • 1-Chloro-3-nitrobenzene, 98%
    • 1-Chloro-3-nitrobenzene[HSDB]
    • M-CHLORONITROBENZENE [MI]
    • NSC5502
    • CHLORO-3-NITROBENZENE, 1-
    • Tox21_201330
    • Tox21_302825
    • STL581862
    • AKOS000120747
    • Chloronitrobenzenes meta or para, solid
    • NCGC00091171-01
    • NCGC00091171-02
    • NCGC00256340-01
    • NCGC00258882-01
    • DB-315533
    • 1-Chloro-3-nitrobenzene, analytical standard
    • NS00008526
    • EN300-20947
    • C19364
    • E78964
    • 1-Chloro-3-nitrobenzene 100 microg/mL in Methanol
    • Q15298267
    • Chloronitrobenzenes meta or para, solid [UN1578] [Poison]
    • InChI=1/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 324.46
    methanol 510.58
    isopropanol 164.19
    water 0.61
    ethyl acetate 2732.55
    n-propanol 250.91
    acetone 2279.81
    n-butanol 224.57
    acetonitrile 2921.47
    DMF 3661.51
    toluene 943.67
    isobutanol 154.38
    1,4-dioxane 1542.26
    methyl acetate 2820.78
    THF 1406.43
    2-butanone 1914.73
    n-pentanol 205.15
    sec-butanol 261.0
    n-hexane 36.93
    ethylene glycol 111.8
    NMP 1679.33
    cyclohexane 49.77
    DMSO 1560.7
    n-butyl acetate 641.75
    n-octanol 253.16
    chloroform 1525.75
    n-propyl acetate 938.87
    acetic acid 462.07
    dichloromethane 1876.47
    cyclohexanone 1070.71
    propylene glycol 80.27
    isopropyl acetate 821.24
    DMAc 2625.96
    2-ethoxyethanol 766.8
    isopentanol 204.85
    n-heptane 34.5
    ethyl formate 1066.87
    1,2-dichloroethane 1661.14
    n-hexanol 198.82
    2-methoxyethanol 1192.17
    isobutyl acetate 278.75
    tetrachloromethane 267.04
    n-pentyl acetate 392.68
    transcutol 4505.3
    n-heptanol 121.31
    ethylbenzene 453.96
    MIBK 525.91
    2-propoxyethanol 592.53
    tert-butanol 263.34
    MTBE 558.03
    2-butoxyethanol 337.57
    propionic acid 386.38
    o-xylene 519.89
    formic acid 256.37
    diethyl ether 955.62
    m-xylene 535.1
    p-xylene 454.67
    chlorobenzene 703.23
    dimethyl carbonate 996.47
    n-octane 27.14
    formamide 970.15
    cyclopentanone 1249.62
    2-pentanone 1293.63
    anisole 1183.22
    cyclopentyl methyl ether 699.62
    gamma-butyrolactone 1521.15
    1-methoxy-2-propanol 674.1
    pyridine 1639.88
    3-pentanone 1297.86
    furfural 1818.84
    n-dodecane 31.18
    diethylene glycol 563.08
    diisopropyl ether 217.66
    tert-amyl alcohol 327.64
    acetylacetone 2068.05
    n-hexadecane 36.3
    acetophenone 1064.69
    methyl propionate 1972.12
    isopentyl acetate 415.44
    trichloroethylene 3535.5
    n-nonanol 224.54
    cyclohexanol 219.96
    benzyl alcohol 487.33
    2-ethylhexanol 158.11
    isooctanol 100.16
    dipropyl ether 253.04
    1,2-dichlorobenzene 719.64
    ethyl lactate 309.04
    propylene carbonate 714.84
    n-methylformamide 1634.66
    2-pentanol 214.69
    n-pentane 34.37
    1-propoxy-2-propanol 388.62
    1-methoxy-2-propyl acetate 671.85
    2-(2-methoxypropoxy) propanol 647.29
    mesitylene 267.32
    ε-caprolactone 1109.65
    p-cymene 159.09
    epichlorohydrin 2314.72
    1,1,1-trichloroethane 1357.17
    2-aminoethanol 162.91
    morpholine-4-carbaldehyde 2072.72
    sulfolane 1119.25
    2,2,4-trimethylpentane 29.81
    2-methyltetrahydrofuran 1002.07
    n-hexyl acetate 689.83
    isooctane 22.85
    2-(2-butoxyethoxy)ethanol 956.3
    sec-butyl acetate 500.24
    tert-butyl acetate 680.9
    decalin 52.36
    glycerin 151.7
    diglyme 1795.51
    acrylic acid 412.89
    isopropyl myristate 238.48
    n-butyric acid 422.01
    acetyl acetate 1276.02
    di(2-ethylhexyl) phthalate 173.43
    ethyl propionate 1056.4
    nitromethane 3978.88
    1,2-diethoxyethane 1162.5
    benzonitrile 920.24
    trioctyl phosphate 128.81
    1-bromopropane 566.19
    gamma-valerolactone 1707.19
    n-decanol 175.48
    triethyl phosphate 215.3
    4-methyl-2-pentanol 128.66
    propionitrile 974.95
    vinylene carbonate 835.44
    1,1,2-trichlorotrifluoroethane 966.34
    DMS 987.21
    cumene 197.49
    2-octanol 129.36
    2-hexanone 720.11
    octyl acetate 311.09
    limonene 197.73
    1,2-dimethoxyethane 1727.5
    ethyl orthosilicate 175.21
    tributyl phosphate 200.65
    diacetone alcohol 642.95
    N,N-dimethylaniline 572.54
    acrylonitrile 1823.06
    aniline 492.18
    1,3-propanediol 252.3
    bromobenzene 873.59
    dibromomethane 994.26
    1,1,2,2-tetrachloroethane 1871.79
    2-methyl-cyclohexyl acetate 256.64
    tetrabutyl urea 298.07
    diisobutyl methanol 117.27
    2-phenylethanol 405.82
    styrene 644.33
    dioctyl adipate 309.75
    dimethyl sulfate 1225.26
    ethyl butyrate 486.5
    methyl lactate 486.47
    butyl lactate 281.26
    diethyl carbonate 356.65
    propanediol butyl ether 466.04
    triethyl orthoformate 258.69
    p-tert-butyltoluene 154.77
    methyl 4-tert-butylbenzoate 448.49
    morpholine 1307.3
    tert-butylamine 136.33
    n-dodecanol 138.18
    dimethoxymethane 1960.91
    ethylene carbonate 603.35
    cyrene 417.45
    2-ethoxyethyl acetate 868.91
    2-ethylhexyl acetate 344.62
    1,2,4-trichlorobenzene 854.53
    4-methylpyridine 1781.81
    dibutyl ether 415.26
    2,6-dimethyl-4-heptanol 117.27
    DEF 2091.13
    dimethyl isosorbide 869.21
    tetrachloroethylene 1260.13
    eugenol 532.7
    triacetin 737.26
    span 80 340.94
    1,4-butanediol 130.07
    1,1-dichloroethane 1255.8
    2-methyl-1-pentanol 218.61
    methyl formate 1649.89
    2-methyl-1-butanol 219.06
    n-decane 46.9
    butyronitrile 714.43
    3,7-dimethyl-1-octanol 241.05
    1-chlorooctane 193.17
    1-chlorotetradecane 85.09
    n-nonane 44.63
    undecane 37.73
    tert-butylcyclohexane 44.33
    cyclooctane 31.17
    cyclopentanol 203.32
    tetrahydropyran 791.22
    tert-amyl methyl ether 568.61
    2,5,8-trioxanonane 1223.12
    1-hexene 167.18
    2-isopropoxyethanol 450.74
    2,2,2-trifluoroethanol 296.02
    methyl butyrate 1154.71

    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