6-bromo-8-methoxy-2H-chromene-3-carbaldehyde - ≥95% , CAS No.885271-15-8

CAS: 885271-15-8 Cat. No.: B1367107 PubChem CID: 16228270

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC(=CC2=C1OCC(=C2)C=O)Br
• IUPAC Name: 6-bromo-8-methoxy-2H-chromene-3-carbaldehyde
• InChIKey: PONWUBMQESLCLP-UHFFFAOYSA-N
• INCHI: 1S/C11H9BrO3/c1-14-10-4-9(12)3-8-2-7(5-13)6-15-11(8)10/h2-5H,6H2,1H3
• Isomeric SMILES: COC1=CC(=CC2=C1OCC(=C2)C=O)Br
• Alternate CAS: 885271-15-8
• PubChem CID: 16228270

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzopyrans
• Alternative Parents: Anisoles Alkyl aryl ethers Aryl bromides Oxacyclic compounds Organobromides Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzopyran - Anisole - Alkyl aryl ether - Aryl bromide - Aryl halide - Benzenoid - Ether - Oxacycle - Organooxygen compound - Organobromide - Organohalogen compound - Carbonyl group - Organic oxygen compound - Aldehyde - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.
• 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: 269.090 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 267.974 Da
• Monoisotopic Mass: 267.974 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 277.000
• 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