6-Fluoro-4-nitroisobenzofuran-1(3H)-one - ≥95% , CAS No.1207453-90-4

CAS: 1207453-90-4 Cat. No.: F190073 Molecular Weight: 197.12

GRADE & PURITY ≥95%

Synonyms

NSC765864 | NSC-765864 | 6-fluoro-4-nitro-3H-2-benzofuran-1-one | 6-fluoro-4-nitroisobenzofuran-1(3 H)-one | 6-fluoro-4-nitro-1,3-dihydro-2-benzofuran-1-one | 1207453-90-4 | AM20080845 | SY103271 | DS-16769 | SB18291 | MFCD22370184 | DTXSID40727007 | SCHE

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

NSC765864 | NSC-765864 | 6-fluoro-4-nitro-3H-2-benzofuran-1-one | 6-fluoro-4-nitroisobenzofuran-1(3 H)-one | 6-fluoro-4-nitro-1, 3-dihydro-2-benzofuran-1-one | 1207453-90-4 | AM20080845 | SY103271 | DS-16769 | SB18291 | MFCD22370184 | DTXSID40727007 | SCHE

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1C2=C(C=C(C=C2[N+](=O)[O-])F)C(=O)O1
• IUPAC Name: 6-fluoro-4-nitro-3H-2-benzofuran-1-one
• InChIKey: JBLFHMWQMPVDDL-UHFFFAOYSA-N
• INCHI: 1S/C8H4FNO4/c9-4-1-5-6(3-14-8(5)11)7(2-4)10(12)13/h1-2H,3H2
• Isomeric SMILES: C1C2=C(C=C(C=C2[N+](=O)[O-])F)C(=O)O1
• Molecular Weight: 197.12
• Reaxy-Rn: 19918340
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19918340&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isocoumarans
      • Subclass Isobenzofuranones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isocoumarans
• Subclass: Isobenzofuranones
• Intermediate Tree Nodes: Not available
• Direct Parent: Phthalides
• Alternative Parents: Nitroaromatic compounds Benzenoids Aryl fluorides Lactones Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalide - Nitroaromatic compound - Aryl fluoride - Aryl halide - Benzenoid - Carboxylic acid ester - Lactone - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Oxacycle - Carboxylic acid derivative - Organic 1,3-dipolar compound - Organic oxoazanium - Hydrocarbon derivative - Organic salt - Organonitrogen compound - Organofluoride - Organooxygen compound - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phthalides. These are compounds containing a 3-hydrocarbylidene-2-benzofuran-1(3H)-one moiety,.
• 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: 197.120 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 197.012 Da
• Monoisotopic Mass: 197.012 Da
• Topological Polar Surface Area: 72.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 277.000
• 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