Methyl 3-(morpholin-4-yl)-4-nitrobenzoate - ≥97% , CAS No.1255785-89-7

CAS: 1255785-89-7 Cat. No.: M1240423 Molecular Weight: 266.26 PubChem CID: 53396404

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC(=C(C=C1)[N+](=O)[O-])N2CCOCC2
• IUPAC Name: methyl 3-morpholin-4-yl-4-nitrobenzoate
• InChIKey: CVSCKLCYFWYQTA-UHFFFAOYSA-N
• INCHI: 1S/C12H14N2O5/c1-18-12(15)9-2-3-10(14(16)17)11(8-9)13-4-6-19-7-5-13/h2-3,8H,4-7H2,1H3
• Isomeric SMILES: COC(=O)C1=CC(=C(C=C1)[N+](=O)[O-])N2CCOCC2
• PubChem CID: 53396404
• Molecular Weight: 266.26

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: Nitrobenzoic acids and derivatives Aminobenzoic acids and derivatives Benzoic acid esters Nitrobenzenes Aniline and substituted anilines Benzoyl derivatives Dialkylarylamines Nitroaromatic compounds Methyl esters Amino acids and derivatives Azacyclic compounds Dialkyl ethers Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Organopnictogen compounds Hydrocarbon derivatives Organic salts Organic oxides Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrobenzoate - Phenylmorpholine - Aminobenzoic acid or derivatives - Benzoate ester - Benzoic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Benzoyl - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Monocyclic benzene moiety - Benzenoid - Methyl ester - Organic nitro compound - Amino acid or derivatives - Carboxylic acid ester - C-nitro compound - Tertiary amine - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Carboxylic acid derivative - Oxacycle - Dialkyl ether - Ether - Organic oxoazanium - Organic oxygen compound - Amine - Organic salt - Organopnictogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - 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: 266.250 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 266.09 Da
• Monoisotopic Mass: 266.09 Da
• Topological Polar Surface Area: 84.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 338.000
• 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