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  2. 89-59-8
4-Chloro-1-methyl-2-nitrobenzene | 89-59-8

Product name:4-Chloro-1-methyl-2-nitrobenzene

CAS No:89-59-8
MF:C7H6ClNO2
MW:171.581040859222
MDL:MFCD00007215
CID:34513
PubChem ID:87565393
Names and Identifiers
  • 4-Chloro-2-nitrotoluene
  • 2-Nitro-4-chlorotoluene
  • 4-Chloro-1-methyl-2-nitrobenzene
  • 1-chloro-4-methyl-3-nitrobenzene
  • 4,2-Chloronitrotoluene
  • 4-Chlor-2-nitrotoluol
  • 4-Chloro-2-Nitorotoluene
  • 4-Chloro-2-nitrotolu
  • 4-chloro-2-nitro-toluene
  • 4-chloro-nitrotoluene
  • o-Nitro-p-chlorotoluene
  • p-Chloro-o-nitrotoluene
  • Toluene,4-chloro-2-nitro
  • 4-chloro-1-methyl-2-nitro-benzene
  • Toluene,4-chloro-2-nitro-
  • Chloro-2-nitrotolu
  • Phenol, p-nitro-, mercury(II) salt
  • p-Nitrophenol mercury(II) salt
  • 1-Nitro-2-methyl-5-chlorobenzene
  • 4-Chloro-2-nit
  • 4-Cholro-2-nitroboluene
  • C-5230
  • Toluene, 4-chloro-2-nitro-
  • 4-Chloro-2-nitrotoluene, 98%
  • 89-59-8
  • NSC-5386
  • 4-Chloro-1-methyl-2-nitrobenzene #
  • D87546
  • Z381786926
  • EN300-39010
  • NSC 5386
  • 4-CHLORO-2-NITROTOLUENE
  • MFCD00007215
  • AI3-00494
  • FT-0618043
  • AKOS004904712
  • InChI=1/C7H6ClNO2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,1H
  • Q19820040
  • SCHEMBL400340
  • 4-chlor-2-nitrotoluen
  • CCRIS 3116
  • Benzene, 4-chloro-1-methyl-2-nitro-
  • Benzene, 4-chloro-1-methyl-3-nitro-
  • 4-chlor-2-nitrotoluol
  • NSC5386
  • AC-11284
  • EINECS 201-921-2
  • DTXSID4058994
  • 4-Chloro-1-methyl-2-nitrobenzene (ACI)
  • Toluene, 4-chloro-2-nitro- (7CI, 8CI)
  • 1-Chloro-4-methyl-3-nitrobenzene
  • 2-Methyl-5-chloronitrobenzene
  • 4-Chloro-2-nitro-1-methylbenzene
  • MDL:MFCD00007215
  • InChIKey:SQFLFRQWPBEDHM-UHFFFAOYSA-N
  • Inchi:1S/C7H6ClNO2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,1H3
  • SMILES:[O-][N+](C1C(C)=CC=C(Cl)C=1)=O
Chemical and Physical Properties

Computed Properties

  • Exact Mass: 171.00900
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 0
  • Rotatable Bond Count: 1
  • Monoisotopic Mass: 171.009
  • Heavy Atom Count: 11
  • Complexity: 157
  • Isotope Atom Count: 0
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Covalently-Bonded Unit Count: 1
  • XLogP3: nothing
  • Tautomer Count: nothing
  • Surface Charge: 0
  • Topological Polar Surface Area: 45.8A^2

Experimental Properties

  • LogP: 3.07980
  • PSA: 45.82000
  • Refractive Index: 1.5570 (estimate)
  • Water Partition Coefficient: 109 mg/L (20 ºC)
  • Boiling Point: 115°C/11mmHg(lit.)
  • Melting Point: 36.0 to 39.0 deg-C
  • Flash Point: Fahrenheit: 248 ° f
    Celsius: 120 ° c
  • Color/Form: Acicular crystals
  • Solubility: Soluble in hot ethanol \ ether, insoluble in water
  • Density: 1.2559
Security Information
  • Symbol: GHS07
  • WGK Germany:2
  • Safety Term:6.1
  • Safety Instruction:S26-S36-S36/37/39-S61
  • Packing Group:III
  • Risk Phrases:R20/21/22; R36/37/38
  • Znak za nevarno blago: Xi Xi N N
  • Hazardous Material transportation number:UN 3457 6.1/PG 3
  • Hazard Statement:H315,H319,H335
  • Warning Statement:P261,P305+P351+P338
  • Prompt:warning
  • Storage Condition:Keep in a cool, dry, dark place, in a sealed container or cylinder. Keep away from incompatible materials, sources of ignition, and untrained people. Safety label area. Protect container / cylinder from physical injury.
  • PackingGroup:III
  • Hazard Category Code:36/37/38
  • Signal Word:Warning
  • TSCA:Yes
  • HazardClass:6.1
Customs Data
  • HS CODE:2904909090
  • Customs Data:

    China Customs Code:

    2904909090

    Overview:

    2904909090 Sulfonation of other hydrocarbons\nitrification\Nitrosative derivative(Whether halogenated or not). VAT:17.0% Tax refund rate:9.0% Regulatory conditions:nothing MFN tariff:5.5% general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to

    Summary:

    HS:2904909090 sulphonated, nitrated or nitrosated derivatives of hydrocarbons, whether or not halogenated VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:5.5% General tariff:30.0%

Synthetic Circuit

Synthetic Circuit 1

Reaction Conditions
1.1 Reagents: Sodium chloride ,  Water Solvents: Dimethyl sulfoxide
Reference
Bis(dealkoxycarbonylation) of nitroarylmalonates: a facile entry to alkylated nitro aromatics
Gurjar, Mukund; Reddy, Dandepally Srinivasa; Murugaiah, Andappan; Murugaiah, Subbaiah, Synthesis, 2000, (12), 1659-1661

Synthetic Circuit 2

Reaction Conditions
1.1 Reagents: Sodium nitrite ,  Hydrochloric acid ,  Cuprous chloride
Reference
Synthesis of 4-halotoluene-2- and 3-sulfonic acids, and sulfonation mixtures of 4-halotoluenes by the HPLC (high performance liquid chromatography) analysis
Muramoto, Yoshirio; Asakura, Hideyuki; Suzuki, Hitomi, Kinki Daigaku Kogakubu Kenkyu Hokoku, 1991, 25, 73-9

Synthetic Circuit 3

Reaction Conditions
1.1 Reagents: Sulfuric acid ,  Nitric acid ,  Water
Reference
Preparation of 4-halomononitrotoluenes
, Japan, , ,

Synthetic Circuit 4

Reaction Conditions
1.1 Reagents: Sulfuric acid ,  Nitric acid Solvents: Water ;  50 °C → 55 °C; 2 h, 55 °C
Reference
Conformations, equilibrium thermodynamics and rotational barriers of secondary thiobenzanilides
Kozic, Jan; Novak, Zdenek; Rimal, Vaclav; Profant, Vaclav; Kunes, Jiri; et al, Tetrahedron, 2016, 72(17), 2072-2083

Synthetic Circuit 5

Reaction Conditions
1.1 Reagents: Urea ,  Nitric acid Solvents: Acetic anhydride
Reference
Nitration of p-chlorotoluene and p-chloroisopropylbenzene
Khan, Iftikhar A.; Manglik, Ajay K.; Sangal, S. K., Journal of the Indian Chemical Society, 1988, 65(6), 415-16

Synthetic Circuit 6

Reaction Conditions
1.1 Reagents: Acetic anhydride ,  Trifluoroacetic anhydride ,  Nitric acid
1.2 Reagents: Ammonium hydroxide Solvents: Water
Reference
ipso Nitration. XXVIII. Nitration of 4-substituted toluenes: 1,2 adducts
Fischer, Alfred; Fyles, Deborah L.; Henderson, George N.; Mahasay, Sumit Ray, Canadian Journal of Chemistry, 1986, 64(9), 1764-70
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