5-Chloro-3H-spiro[isobenzofuran-1,4'-piperidin]-3-one - ≥97% , CAS No.180160-47-8

CAS: 180160-47-8 Cat. No.: C731032 Molecular Weight: 237.68 PubChem CID: 23136949

GRADE & PURITY ≥97%

Synonyms

5-chloro-3H-spiro[isobenzofuran-1,4'-piperidin]-3-one | 5-Chlorospiro[isobenzofuran-1(3H),4'-piperidin]-3-one | 5-CHLORO-3H-SPIRO[ISOBENZOFURAN-1,4'-PIPERIDIN]-3-ONEHCL | Spiro[isobenzofuran-1(3H),4'-piperidin]-3-one,5-chloro-

Storage

Store at 2-8°C,Protected from light,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

5-chloro-3H-spiro[isobenzofuran-1, 4'-piperidin]-3-one | 5-Chlorospiro[isobenzofuran-1(3H), 4'-piperidin]-3-one | 5-CHLORO-3H-SPIRO[ISOBENZOFURAN-1, 4'-PIPERIDIN]-3-ONEHCL | Spiro[isobenzofuran-1(3H), 4'-piperidin]-3-one, 5-chloro-

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Protected from light, 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: C1CNCCC12C3=C(C=C(C=C3)Cl)C(=O)O2
• IUPAC Name: 6-chlorospiro[2-benzofuran-3,4'-piperidine]-1-one
• InChIKey: SIUBZWCKBKOZMD-UHFFFAOYSA-N
• INCHI: 1S/C12H12ClNO2/c13-8-1-2-10-9(7-8)11(15)16-12(10)3-5-14-6-4-12/h1-2,7,14H,3-6H2
• Isomeric SMILES: C1CNCCC12C3=C(C=C(C=C3)Cl)C(=O)O2
• PubChem CID: 23136949
• Molecular Weight: 237.68

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzofurans
      • Subclass Benzofuranones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzofurans
• Subclass: Benzofuranones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofuranones
• Alternative Parents: Phthalides Isobenzofurans Aralkylamines Piperidines Aryl chlorides Benzenoids Lactones Carboxylic acid esters Amino acids and derivatives Oxacyclic compounds Dialkylamines Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzofuranone - Isobenzofuranone - Phthalide - Isocoumaran - Isobenzofuran - Aralkylamine - Aryl chloride - Aryl halide - Piperidine - Benzenoid - Amino acid or derivatives - Carboxylic acid ester - Lactone - Secondary aliphatic amine - Carboxylic acid derivative - Oxacycle - Secondary amine - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone.
• 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 and moisture sensitive
• Molecular Weight: 237.680 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 237.056 Da
• Monoisotopic Mass: 237.056 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 301.000
• 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