3-Methyl-4-nitroaniline - ≥97%(GC) , CAS No.611-05-2

CAS: 611-05-2 Cat. No.: M136965 Molecular Weight: 152.15 Beilstein Registry Number: 12(4)1861 EC Number: 210-247-8

GRADE & PURITY ≥97%(GC)

Synonyms

2-methyl-4-amino nitro benzene | (3-methyl-4-nitrophenyl)amine | (3-methyl-4-nitro-phenyl)-amine | 4-Nitro-m-toluidin | 1-amino-3-methyl-4-nitrobenzene | GS-3668 | 3-Methyl-4-nitrobenzeneamine | SB37922 | STK694432 | Benzenamine, 3-methyl-4-nitro- | NSC17

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2-methyl-4-amino nitro benzene | (3-methyl-4-nitrophenyl)amine | (3-methyl-4-nitro-phenyl)-amine | 4-Nitro-m-toluidin | 1-amino-3-methyl-4-nitrobenzene | GS-3668 | 3-Methyl-4-nitrobenzeneamine | SB37922 | STK694432 | Benzenamine, 3-methyl-4-nitro- | NSC17

Specifications & Purity

≥97%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥97%(GC)

Names and Identifiers

• Pubchem Sid: 488181469
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181469
• Canonical Smiles: CC1=C(C=CC(=C1)N)[N+](=O)[O-]
• IUPAC Name: 3-methyl-4-nitroaniline
• InChIKey: XPAYEWBTLKOEDA-UHFFFAOYSA-N
• INCHI: 1S/C7H8N2O2/c1-5-4-6(8)2-3-7(5)9(10)11/h2-4H,8H2,1H3
• Isomeric SMILES: CC1=C(C=CC(=C1)N)[N+](=O)[O-]
• Molecular Weight: 152.15
• Beilstein: 12(4)1861
• Reaxy-Rn: 2209112
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2209112&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitrotoluenes Nitroaromatic compounds Aniline and substituted anilines Aminotoluenes Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Primary amines Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitrotoluene - Nitroaromatic compound - Aminotoluene - Aniline or substituted anilines - Toluene - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Amine - Hydrocarbon derivative - Organic zwitterion - Organic oxide - Primary amine - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Soluble in tetrahydrofuran
• Melt Point(°C): 134 °C
• Molecular Weight: 152.150 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 152.059 Da
• Monoisotopic Mass: 152.059 Da
• Topological Polar Surface Area: 71.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 155.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1