5-Chloroacetyl-2,3-dihydrobenzofuran - ≥95% , CAS No.64089-34-5

CAS: 64089-34-5 Cat. No.: C709956 Molecular Weight: 196.64 PubChem CID: 6504170

GRADE & PURITY ≥95%

Synonyms

2-chloro-1-(2,3-dihydrobenzofuran-5-yl)ethanone | 2-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone | 2-Chloro-1-(2,3-dihydro-benzofuran-5-yl)-ethanone

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

2-chloro-1-(2, 3-dihydrobenzofuran-5-yl)ethanone | 2-chloro-1-(2, 3-dihydro-1-benzofuran-5-yl)ethanone | 2-Chloro-1-(2, 3-dihydro-benzofuran-5-yl)-ethanone

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1COC2=C1C=C(C=C2)C(=O)CCl
• IUPAC Name: 2-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone
• InChIKey: HQFACNABSBZAFM-UHFFFAOYSA-N
• INCHI: 1S/C10H9ClO2/c11-6-9(12)7-1-2-10-8(5-7)3-4-13-10/h1-2,5H,3-4,6H2
• Isomeric SMILES: C1COC2=C1C=C(C=C2)C(=O)CCl
• PubChem CID: 6504170
• Molecular Weight: 196.64

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: Aryl alkyl ketones Alkyl aryl ethers Benzenoids Alpha-chloroketones Oxacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides Aldehydes
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumaran - Aryl ketone - Aryl alkyl ketone - Alkyl aryl ether - Benzenoid - Alpha-chloroketone - Alpha-haloketone - Ketone - Oxacycle - Ether - Hydrocarbon derivative - Organic oxygen compound - Aldehyde - Organooxygen compound - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Organic oxide - 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: 196.630 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 196.029 Da
• Monoisotopic Mass: 196.029 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 205.000
• 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