3-Bromo-5-morpholinobenzonitrile - ≥96% , CAS No.1129540-92-6

CAS: 1129540-92-6 Cat. No.: B1340468 Summenformel: C₁₁H₁₁N₂OBr Molekulargewicht: 267.12 PubChem CID: 44627367

GRADE & PURITY ≥96%

Storage

Room temperature

Shipped In

Normal

Specifications

Spezifikationen & Reinheit

≥96%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥96%

Namen und Kennungen

• Kanonisches Lächeln: C1COCCN1C2=CC(=CC(=C2)C#N)Br
• IUPAC Name: 3-bromo-5-morpholin-4-ylbenzonitrile
• InChIKey: HRTGYUCAEDJNMR-UHFFFAOYSA-N
• INCHI: 1S/C11H11BrN2O/c12-10-5-9(8-13)6-11(7-10)14-1-3-15-4-2-14/h5-7H,1-4H2
• Isomere SMILES: C1COCCN1C2=CC(=CC(=C2)C#N)Br
• PubChem CID: 44627367
• Molekulargewicht: 267.12

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmorpholines
• Alternative Parents: Dialkylarylamines Benzonitriles Aniline and substituted anilines Bromobenzenes Aryl bromides Oxacyclic compounds Nitriles Dialkyl ethers Azacyclic compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - Benzonitrile - Dialkylarylamine - Aniline or substituted anilines - Bromobenzene - Halobenzene - Benzenoid - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Tertiary amine - Oxacycle - Azacycle - Dialkyl ether - Ether - Nitrile - Carbonitrile - Hydrocarbon derivative - Organohalogen compound - Organobromide - Amine - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Cyanide - Aromatic heteromonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 267.120 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 266.005 Da
• Monoisotopic Mass: 266.005 Da
• Topological Polar Surface Area: 36.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 257.000
• 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