(3-Methyl-4-nitrophenyl)methanamine hydrochloride - ≥95% , CAS No.1037397-91-3

CAS: 1037397-91-3 Cat. No.: M1317056 Molecular Weight: 202.64 EC Number: 179-812-3

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=C(C=CC(=C1)CN)[N+](=O)[O-].Cl
• IUPAC Name: (3-methyl-4-nitrophenyl)methanamine;hydrochloride
• InChIKey: RKFNWTQNFSVLQA-UHFFFAOYSA-N
• INCHI: 1S/C8H10N2O2.ClH/c1-6-4-7(5-9)2-3-8(6)10(11)12;/h2-4H,5,9H2,1H3;1H
• Molecular Weight: 202.64

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 Phenylmethylamines Nitroaromatic compounds Benzylamines Aralkylamines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitrotoluene - Benzylamine - Nitroaromatic compound - Phenylmethylamine - Toluene - Aralkylamine - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Hydrocarbon derivative - Primary amine - Organic oxide - Organonitrogen compound - Amine - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Primary aliphatic amine - Organic salt - Hydrochloride - Organic cation - 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

• Molecular Weight: 202.640 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 202.051 Da
• Monoisotopic Mass: 202.051 Da
• Topological Polar Surface Area: 71.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 167.000
• 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: 2

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