6-Fluoro-3,4-dihydroisoquinolin-1(2H)-one - ≥95% , CAS No.214045-84-8

CAS: 214045-84-8 Cat. No.: F348881 Molecular Weight: 165.16 EC Number: 836-816-6

GRADE & PURITY ≥95%

Synonyms

AB19126 | AS-30720 | 6-FLUORO-3,4-DIHYDRO-1(2H)-ISOQUINOLINONE | AKOS006292932 | 6-fluoro-3,4-dihydroisoquinolinone | A879123 | DTXSID90443942 | 6-fluoro-3,4-dihydro-2H-isoquinolin-1-one | MFCD04114864 | 6-fluoro-3,4-dihydro isoquinolin-1(2H)-one | 1(2H)-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AB19126 | AS-30720 | 6-FLUORO-3, 4-DIHYDRO-1(2H)-ISOQUINOLINONE | AKOS006292932 | 6-fluoro-3, 4-dihydroisoquinolinone | A879123 | DTXSID90443942 | 6-fluoro-3, 4-dihydro-2H-isoquinolin-1-one | MFCD04114864 | 6-fluoro-3, 4-dihydro isoquinolin-1(2H)-one | 1(2H)-

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488196793
• Canonical Smiles: C1CNC(=O)C2=C1C=C(C=C2)F
• IUPAC Name: 6-fluoro-3,4-dihydro-2H-isoquinolin-1-one
• InChIKey: QAYARJVVFMRVQJ-UHFFFAOYSA-N
• INCHI: 1S/C9H8FNO/c10-7-1-2-8-6(5-7)3-4-11-9(8)12/h1-2,5H,3-4H2,(H,11,12)
• Isomeric SMILES: C1CNC(=O)C2=C1C=C(C=C2)F
• Molecular Weight: 165.16
• Reaxy-Rn: 10337787
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10337787&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoquinolines and derivatives
      • Subclass Isoquinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoquinolines and derivatives
• Subclass: Isoquinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolones and derivatives
• Alternative Parents: Tetrahydroisoquinolines Benzenoids Aryl fluorides Secondary carboxylic acid amides Lactams Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinolone - Tetrahydroisoquinoline - Aryl fluoride - Aryl halide - Benzenoid - Carboxamide group - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organofluoride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline 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: 165.160 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 165.059 Da
• Monoisotopic Mass: 165.059 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 195.000
• 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