(S)-5-fluoro-3-methylisobenzofuran-1(3H)-one - ≥98% , CAS No.1803573-19-4

CAS: 1803573-19-4 Cat. No.: S1250703 Molecular Weight: 166.15 EC Number: 943-180-4

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C[C@H]1C2=C(C=CC(=C2)F)C(=O)O1
• IUPAC Name: (3S)-5-fluoro-3-methyl-3H-2-benzofuran-1-one
• InChIKey: GZPUPDFZOLCBAD-YFKPBYRVSA-N
• INCHI: 1S/C9H7FO2/c1-5-8-4-6(10)2-3-7(8)9(11)12-5/h2-5H,1H3/t5-/m0/s1
• Molecular Weight: 166.15

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 Fatty acid esters Gamma butyrolactones Benzenoids Tetrahydrofurans Enoate esters Vinyl fluorides Oxacyclic compounds Monocarboxylic acids and derivatives Fluoroalkenes Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isobenzofuranone - Phthalide - Benzofuranone - Isocoumaran - Fatty acid ester - Fatty acyl - Benzenoid - Gamma butyrolactone - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Tetrahydrofuran - Lactone - Carboxylic acid ester - Oxacycle - Fluoroalkene - Haloalkene - Vinyl halide - Vinyl fluoride - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen 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

• Molecular Weight: 166.150 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 166.043 Da
• Monoisotopic Mass: 166.043 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 205.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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