4-Bromo-7-methoxy-2,2-dimethyl-2,3-dihydro-1-benzofuran , CAS No.185406-76-2

CAS: 185406-76-2 Cat. No.: B1012330 Molecular Weight: 257.13 EC Number: 800-237-7 PubChem CID: 11097214

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1(CC2=C(C=CC(=C2O1)OC)Br)C
• IUPAC Name: 4-bromo-7-methoxy-2,2-dimethyl-3H-1-benzofuran
• InChIKey: XYSYKOFMYLWSKX-UHFFFAOYSA-N
• INCHI: 1S/C11H13BrO2/c1-11(2)6-7-8(12)4-5-9(13-3)10(7)14-11/h4-5H,6H2,1-3H3
• Isomeric SMILES: CC1(CC2=C(C=CC(=C2O1)OC)Br)C
• PubChem CID: 11097214
• Molecular Weight: 257.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Coumarans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Coumarans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarans
• Alternative Parents: Anisoles Alkyl aryl ethers Aryl bromides Oxacyclic compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumaran - Anisole - Alkyl aryl ether - Benzenoid - Aryl halide - Aryl bromide - Oxacycle - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as coumarans. These are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring.
• 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: 257.120 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 256.01 Da
• Monoisotopic Mass: 256.01 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 217.000
• 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