Cas no 89001-53-6 (2-Methyl-4-nitrobenzonitrile)

2-Methyl-4-nitrobenzonitrile is a nitrile-substituted aromatic compound featuring a methyl group at the 2-position and a nitro group at the 4-position of the benzene ring. This structure imparts reactivity suitable for use as an intermediate in organic synthesis, particularly in the preparation of pharmaceuticals, agrochemicals, and specialty chemicals. The electron-withdrawing nitro and nitrile groups enhance its utility in nucleophilic substitution and reduction reactions. Its well-defined molecular framework allows for precise functionalization, making it valuable in constructing complex heterocyclic systems. The compound is typically characterized by high purity and stability, ensuring consistent performance in synthetic applications. Proper handling is advised due to potential sensitivity under reactive conditions.
2-Methyl-4-nitrobenzonitrile structure
2-Methyl-4-nitrobenzonitrile structure
Product Name:2-Methyl-4-nitrobenzonitrile
CAS No:89001-53-6
MF:C8H6N2O2
MW:162.145441532135
MDL:MFCD03095378
CID:720192
PubChem ID:24878186
Update Time:2025-06-07

2-Methyl-4-nitrobenzonitrile Chemical and Physical Properties

Names and Identifiers

    • 2-Methyl-4-nitrobenzonitrile
    • 2-methyl-4-nitro-benzonitrile
    • Benzonitrile,2-methyl-4-nitro-
    • 2-cyano-5-nitrotoluene
    • 2-methyl-4-nitrobenzenecarbonitrile
    • 4-Cyano-3-methylnitrobenzene
    • 4-Nitro-o-tolunitrile
    • Benzonitrile, 2-methyl-4-nitro-
    • PubChem10152
    • RNTFKDBRMXYEPR-UHFFFAOYSA-N
    • 4695AC
    • CL8892
    • SBB055090
    • TRA0051725
    • AS06868
    • EN002731
    • SC-0
    • 2-Methyl-4-nitrobenzonitrile (ACI)
    • o-Tolunitrile, 4-nitro- (6CI)
    • MDL： MFCD03095378
    • Inchi： 1S/C8H6N2O2/c1-6-4-8(10(11)12)3-2-7(6)5-9/h2-4H,1H3
    • InChI Key： RNTFKDBRMXYEPR-UHFFFAOYSA-N
    • SMILES： N#CC1C(C)=CC([N+](=O)[O-])=CC=1

Computed Properties

  • Exact Mass: 162.04300
  • Monoisotopic Mass: 162.043
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 0
  • Complexity: 225
  • 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
  • Topological Polar Surface Area: 69.6
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: 1.8

Experimental Properties

  • Color/Form: solid
  • Density: 1.264
  • Melting Point: 98.0 to 102.0 deg-C
  • Boiling Point: 329.603°C at 760 mmHg
  • Flash Point: 153.139°C
  • Refractive Index: 1.568
  • PSA: 69.61000
  • LogP: 2.29808
  • Solubility: Not determined

2-Methyl-4-nitrobenzonitrile Security Information

  • Symbol: GHS07
  • Prompt：warning
  • Signal Word：Warning
  • Hazard Statement： H315-H319-H335
  • Warning Statement： P261-P305 + P351 + P338
  • Hazardous Material transportation number：NONH for all modes of transport
  • WGK Germany：3
  • Hazard Category Code： 36/37/38
  • Safety Instruction： S26; S36
  • Hazardous Material Identification： Xi
  • Risk Phrases：R36/37/38

2-Methyl-4-nitrobenzonitrile Customs Data

  • HS CODE：2926909090
  • Customs Data：

    China Customs Code:

    2926909090

    Overview:

    2926909090 Other nitrile based compounds. VAT:17.0% Tax refund rate:9.0% Regulatory conditions:nothing MFN tariff:6.5% general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to

    Summary:

    HS:2926909090 other nitrile-function compounds VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

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2-Methyl-4-nitrobenzonitrile Production Method

Production Method 1

Reaction Conditions
1.1 Reagents: Acetic acid ,  Sulfuric acid Solvents: Water
1.2 Reagents: Sodium nitrite Solvents: Water
1.3 Reagents: Sodium bicarbonate ,  Copper sulfate Solvents: Benzene ,  Water
Reference
Exploiting Subsite S1 of Trypsin-Like Serine Proteases for Selectivity: Potent and Selective Inhibitors of Urokinase-Type Plasminogen Activator
Mackman, Richard L.; Katz, Bradley A.; Breitenbucher, J. Guy; Hui, Hon C.; Verner, Erik; et al, Journal of Medicinal Chemistry, 2001, 44(23), 3856-3871

Production Method 2

Reaction Conditions
1.1 Reagents: Sodium nitrite ,  Hydrochloric acid Solvents: Water ;  15 min, 0 - 5 °C
1.2 Reagents: Sodium bicarbonate Solvents: Water ;  neutralized, 0 - 5 °C
1.3 Reagents: Cuprous cyanide Solvents: Ethyl acetate ,  Water ;  cooled; overnight, rt
Reference
5-Deazafolate analogs with a rotationally restricted glutamate or ornithine side chain: synthesis and binding interaction with folylpolyglutamate synthetase
Rosowsky, Andre; Forsch, Ronald A.; Null, Allison; Moran, Richard G., Journal of Medicinal Chemistry, 1999, 42(18), 3510-3519

Production Method 3

Reaction Conditions
1.1 Reagents: Potassium carbonate Catalysts: (SP-4-3)-[4-Amino-2,6-bis[[(diphenylphosphino-κP)oxy]methyl]phenyl-κC]chloropall… (reaction product with modified polystyrene) Solvents: Dimethylacetamide ;  4 h, 120 °C
Reference
Modified Merrifield resin-supported PCP pincer palladium nanoparticles as a new polymeric catalyst for cyanation of aryl iodides
Tamami, Bahman; Mohaghegh Nezhad, Molki; Ghasemi, Soheila; Farjadian, Fatemeh, Phosphorus, 2016, 191(1), 123-128

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