4-(4-Chloro-3-nitrobenzoyl)morpholine - ≥95% , CAS No.174482-89-4

CAS: 174482-89-4 Cat. No.: C1063332 PubChem CID: 720706

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1COCCN1C(=O)C2=CC(=C(C=C2)Cl)[N+](=O)[O-]
• IUPAC Name: (4-chloro-3-nitrophenyl)-morpholin-4-ylmethanone
• InChIKey: JFGITFUPSIAISG-UHFFFAOYSA-N
• INCHI: 1S/C11H11ClN2O4/c12-9-2-1-8(7-10(9)14(16)17)11(15)13-3-5-18-6-4-13/h1-2,7H,3-6H2
• Isomeric SMILES: C1COCCN1C(=O)C2=CC(=C(C=C2)Cl)[N+](=O)[O-]
• Alternate CAS: 174482-89-4
• PubChem CID: 720706

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 4-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 4-halobenzoic acids and derivatives
• Alternative Parents: Benzamides Morpholine carboxylic acids and derivatives Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Chlorobenzenes Aryl chlorides Tertiary carboxylic acid amides Organic oxoazanium compounds Oxacyclic compounds Dialkyl ethers Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxides Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives Organochlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-halobenzoic acid or derivatives - Benzamide - Morpholine-4-carboxylic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Morpholine - Oxazinane - Tertiary carboxylic acid amide - Carboxamide group - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Oxacycle - Dialkyl ether - Ether - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organohalogen compound - Organopnictogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring.
• 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: 270.670 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 270.041 Da
• Monoisotopic Mass: 270.041 Da
• Topological Polar Surface Area: 75.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 327.000
• 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