Cas no 87617-21-8 (4-Methyl-1-nitro-2-(trifluoromethyl)benzene)

4-Methyl-1-nitro-2-(trifluoromethyl)benzene structure
87617-21-8 structure
Product Name:4-Methyl-1-nitro-2-(trifluoromethyl)benzene
CAS No:87617-21-8
MF:C8H6F3NO2
MW:205.133952617645
CID:820736
PubChem ID:13455432
Update Time:2025-09-26

4-Methyl-1-nitro-2-(trifluoromethyl)benzene Chemical and Physical Properties

Names and Identifiers

    • 4-Methyl-1-nitro-2-(trifluoromethyl)benzene
    • 2-METHYL-5-NITROBENZOTRIFLUOROIDE
    • 4-METHYL-2-TRIFLUOROMETHYL-NITROBENZENE
    • 5-Methyl-2-nitrobenzotrifluoride
    • 2-nitro-5-methylbenzotrifluoride
    • 4-nitro-3-(trifluoroMethyl)toluene
    • Benzene,4-methyl-1-nitro-2-(trifluoromethyl)
    • 4-Methyl-1-nitro-2-(trifluoromethyl)benzene (ACI)
    • AS-46117
    • XXWUTACVVCZXBM-UHFFFAOYSA-N
    • 87617-21-8
    • 4-NITRO-3-TRIFLUOROMETHYLTOLUENE
    • MFCD04972921
    • SCHEMBL6119720
    • DTXSID10541297
    • CS-0208131
    • CL8840
    • AKOS005258062
    • MDL： MFCD04972921
    • Inchi： 1S/C8H6F3NO2/c1-5-2-3-7(12(13)14)6(4-5)8(9,10)11/h2-4H,1H3
    • InChI Key： XEQAJBVCRSOQEY-UHFFFAOYSA-N
    • SMILES： [O-][N+](C1C(C(F)(F)F)=CC(C)=CC=1)=O

Computed Properties

  • Exact Mass: 205.03500
  • Monoisotopic Mass: 205.03506292g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 0
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 2
  • Complexity: 224
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: nothing
  • Topological Polar Surface Area: 45.8?2

Experimental Properties

  • PSA: 45.82000
  • LogP: 3.44520

4-Methyl-1-nitro-2-(trifluoromethyl)benzene Security Information

4-Methyl-1-nitro-2-(trifluoromethyl)benzene 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%

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4-Methyl-1-nitro-2-(trifluoromethyl)benzene Production Method

Production Method 1

Reaction Conditions
1.1 Reagents: Guanidine nitrate ,  Sulfuric acid ;  -10 °C; -10 °C → rt; overnight, rt
1.2 Reagents: Water ;  cooled
Reference
An 'Ortho Effect' in Electrophilic Aromatic Nitrations: Theoretical Analysis and Experimental Validation
Li, Hui-Jing; et al, Journal of the Chinese Chemical Society (Weinheim, 2014, 61(12), 1307-1312

Production Method 2

Reaction Conditions
1.1 Reagents: Nitric acid Solvents: Water
Reference
A unique application of the sulfide reduction useful for the preparation of isomerically pure aromatic nitro compounds and anilines
Nickson, Thomas E., Journal of Organic Chemistry, 1986, 51(20), 3903-4

Production Method 3

Reaction Conditions
1.1 Reagents: Sodium nitrate ,  Sulfuric acid Catalysts: Bronze Solvents: Ethanol ,  Dichloromethane ,  Water
2.1 Reagents: Nitric acid Solvents: Water
Reference
A unique application of the sulfide reduction useful for the preparation of isomerically pure aromatic nitro compounds and anilines
Nickson, Thomas E., Journal of Organic Chemistry, 1986, 51(20), 3903-4

Production Method 4

Reaction Conditions
1.1 Reagents: Disodium sulfide ,  Sulfur ,  Ammonium chloride Solvents: Methanol ,  Water
1.2 Reagents: Hydrochloric acid
2.1 Reagents: Sodium nitrate ,  Sulfuric acid Catalysts: Bronze Solvents: Ethanol ,  Dichloromethane ,  Water
3.1 Reagents: Nitric acid Solvents: Water
Reference
A unique application of the sulfide reduction useful for the preparation of isomerically pure aromatic nitro compounds and anilines
Nickson, Thomas E., Journal of Organic Chemistry, 1986, 51(20), 3903-4

4-Methyl-1-nitro-2-(trifluoromethyl)benzene Raw materials

4-Methyl-1-nitro-2-(trifluoromethyl)benzene Preparation Products

4-Methyl-1-nitro-2-(trifluoromethyl)benzene Related Literature

87617-21-8 (4-Methyl-1-nitro-2-(trifluoromethyl)benzene) Related Products

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