5-Chlorobenzofuran-2(3H)-one - ≥97% , CAS No.28033-47-8

CAS: 28033-47-8 Cat. No.: C588547 Molecular Weight: 168.57 EC Number: 608-160-9

GRADE & PURITY ≥97%

Synonyms

AT27515 | AKOS024462893 | 5-chloro-2(3H)-Benzofuranone | 5-chloro-2,3-dihydro-2-benzofuranone | 5-chloro-2,3-dihydro-1-benzofuran-2-one | 5-CHLORO-3H-1-BENZOFURAN-2-ONE | 5-Chlorobenzofuran-2(3H)-one | MFCD25961853 | SCHEMBL6287157 | SY285548 | A903710 |

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

AT27515 | AKOS024462893 | 5-chloro-2(3H)-Benzofuranone | 5-chloro-2, 3-dihydro-2-benzofuranone | 5-chloro-2, 3-dihydro-1-benzofuran-2-one | 5-CHLORO-3H-1-BENZOFURAN-2-ONE | 5-Chlorobenzofuran-2(3H)-one | MFCD25961853 | SCHEMBL6287157 | SY285548 | A903710 |

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Desiccated

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: C1C2=C(C=CC(=C2)Cl)OC1=O
• IUPAC Name: 5-chloro-3H-1-benzofuran-2-one
• InChIKey: PSVXTJFRMXQUCP-UHFFFAOYSA-N
• INCHI: 1S/C8H5ClO2/c9-6-1-2-7-5(3-6)4-8(10)11-7/h1-3H,4H2
• Isomeric SMILES: C1C2=C(C=CC(=C2)Cl)OC1=O
• Molecular Weight: 168.57
• Reaxy-Rn: 1283082
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1283082&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofurans
• Alternative Parents: Coumarans Benzenoids Aryl chlorides Lactones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumaran - Benzofuran - Aryl chloride - Aryl halide - Benzenoid - Carboxylic acid ester - Lactone - Oxacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxygen compound - Organohalogen compound - Organochloride - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen 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

• Molecular Weight: 168.570 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 167.998 Da
• Monoisotopic Mass: 167.998 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 181.000
• 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