5-Bromo-2-morpholinobenzaldehyde - ≥95% , CAS No.742099-65-6

CAS: 742099-65-6 Cat. No.: B731011 분자식: C₁₁H₁₂BrNO₂ 분자량: 270.13 PubChem CID: 23091144

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

사양 및 순도

≥95%

보관 조건

Room temperature

순수함

≥95%

이름과 식별자

• 정식 스마일: C1COCCN1C2=C(C=C(C=C2)Br)C=O
• IUPAC Name: 5-bromo-2-morpholin-4-ylbenzaldehyde
• InChIKey: JBXQFFOLHURHCW-UHFFFAOYSA-N
• INCHI: 1S/C11H12BrNO2/c12-10-1-2-11(9(7-10)8-14)13-3-5-15-6-4-13/h1-2,7-8H,3-6H2
• 이성체 SMILES: C1COCCN1C2=C(C=C(C=C2)Br)C=O
• PubChem CID: 23091144
• 분자량: 270.13

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmorpholines
• Alternative Parents: Dialkylarylamines Benzoyl derivatives Benzaldehydes Aniline and substituted anilines Bromobenzenes Aryl bromides Vinylogous amides Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - Benzaldehyde - Benzoyl - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Aryl-aldehyde - Bromobenzene - Halobenzene - Aryl halide - Aryl bromide - Benzenoid - Monocyclic benzene moiety - Vinylogous amide - Tertiary amine - Ether - Dialkyl ether - Azacycle - Oxacycle - Organonitrogen compound - Organobromide - Organohalogen compound - Organic nitrogen compound - Amine - Organic oxygen compound - Aldehyde - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Aromatic heteromonocyclic compound
• 설명: 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

화학 및 물리적 특성

• 분자량: 270.120 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 269.005 Da
• Monoisotopic Mass: 269.005 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 219.000
• 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