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

CAS: 1129540-92-6 Cat. No.: B1340468 Formula: C₁₁H₁₁N₂OBr Peso molecolare: 267.12 PubChem CID: 44627367

GRADE & PURITY ≥96%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥96%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥96%

Nomi e identificatori

• Sorrisi canonici: 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
• Isomeri SMILES: C1COCCN1C2=CC(=CC(=C2)C#N)Br
• PubChem CID: 44627367
• Peso molecolare: 267.12

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 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