4-(4-Bromophenyl)morpholin-3-one - ≥97% , CAS No.634905-12-7

CAS: 634905-12-7 Cat. No.: B1057491 Molecular Weight: 256.1 EC Number: 892-872-1 PubChem CID: 17982707

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1COCC(=O)N1C2=CC=C(C=C2)Br
• IUPAC Name: 4-(4-bromophenyl)morpholin-3-one
• InChIKey: SZMBYXUOLCRIIL-UHFFFAOYSA-N
• INCHI: 1S/C10H10BrNO2/c11-8-1-3-9(4-2-8)12-5-6-14-7-10(12)13/h1-4H,5-7H2
• Isomeric SMILES: C1COCC(=O)N1C2=CC=C(C=C2)Br
• PubChem CID: 17982707
• Molecular Weight: 256.1

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: Bromobenzenes Aryl bromides Tertiary carboxylic acid amides Lactams Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Oxacycle - Ether - Dialkyl ether - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Organobromide - Organohalogen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - 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: 256.100 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 254.989 Da
• Monoisotopic Mass: 254.989 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 214.000
• 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