3,4-Dihydrobenzo[b]oxepin-5(2H)-one - ≥97% , CAS No.6786-30-7

CAS: 6786-30-7 Cat. No.: D697353 Molecular Weight: 162.18 EC Number: 819-548-4

GRADE & PURITY ≥97%

Synonyms

3,4-Dihydro-2H-benzo[b]oxepin-5-one

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Synonyms

3, 4-Dihydro-2H-benzo[b]oxepin-5-one

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CC(=O)C2=CC=CC=C2OC1
• IUPAC Name: 3,4-dihydro-2H-1-benzoxepin-5-one
• InChIKey: KNTMEDNZPJADJU-UHFFFAOYSA-N
• INCHI: 1S/C10H10O2/c11-9-5-3-7-12-10-6-2-1-4-8(9)10/h1-2,4,6H,3,5,7H2
• Isomeric SMILES: C1CC(=O)C2=CC=CC=C2OC1
• Alternate CAS: 6786-30-7
• NSC Number: 241045
• Molecular Weight: 162.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxepines
• Alternative Parents: Aryl alkyl ketones Alkyl aryl ethers Benzenoids Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxepine - Aryl alkyl ketone - Aryl ketone - Alkyl aryl ether - Benzenoid - Ketone - Oxacycle - Ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoxepines. These are organic compounds containing a benzene ring fused to an oxepine ring (an unsaturated seven-membered heterocycle with one oxygen atom replacing a carbon atom).
• 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

• Sensitivity: light sensitive
• Molecular Weight: 162.180 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 162.068 Da
• Monoisotopic Mass: 162.068 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 177.000
• 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