4-(3-Methyl-4-nitrophenyl)morpholine - ≥98% , CAS No.220679-09-4

CAS: 220679-09-4 Cat. No.: M1071634 Molecular Weight: 222.25 PubChem CID: 11264528

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=C(C=CC(=C1)N2CCOCC2)[N+](=O)[O-]
• IUPAC Name: 4-(3-methyl-4-nitrophenyl)morpholine
• InChIKey: IIRHTTDXNXCWHP-UHFFFAOYSA-N
• INCHI: 1S/C11H14N2O3/c1-9-8-10(2-3-11(9)13(14)15)12-4-6-16-7-5-12/h2-3,8H,4-7H2,1H3
• Isomeric SMILES: CC1=C(C=CC(=C1)N2CCOCC2)[N+](=O)[O-]
• PubChem CID: 11264528
• Molecular Weight: 222.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmorpholines
• Alternative Parents: Nitrotoluenes Nitrobenzenes Nitroaromatic compounds Dialkylarylamines Aniline and substituted anilines Aminotoluenes Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Dialkyl ethers Azacyclic compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - Nitrobenzene - Nitrotoluene - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - Aminotoluene - Aniline or substituted anilines - Dialkylarylamine - Toluene - Monocyclic benzene moiety - Benzenoid - C-nitro compound - Tertiary amine - Organic nitro compound - Dialkyl ether - Ether - Organic oxoazanium - Oxacycle - Azacycle - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Amine - Organic salt - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond.
• 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: 222.240 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 222.1 Da
• Monoisotopic Mass: 222.1 Da
• Topological Polar Surface Area: 58.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 248.000
• 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