Tert-butyl 5-fluoroisoindoline-2-carboxylate - ≥97% , CAS No.871013-94-4

CAS: 871013-94-4 Cat. No.: T1049212 Molecular Weight: 237.27 PubChem CID: 59319298

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CC2=C(C1)C=C(C=C2)F
• IUPAC Name: tert-butyl 5-fluoro-1,3-dihydroisoindole-2-carboxylate
• InChIKey: MHVSCAYFSBZWDK-UHFFFAOYSA-N
• INCHI: 1S/C13H16FNO2/c1-13(2,3)17-12(16)15-7-9-4-5-11(14)6-10(9)8-15/h4-6H,7-8H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CC2=C(C1)C=C(C=C2)F
• PubChem CID: 59319298
• Molecular Weight: 237.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoindoles and derivatives
      • Subclass Isoindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoindoles and derivatives
• Subclass: Isoindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoindoles
• Alternative Parents: Isoindolines Benzenoids Aryl fluorides Carbamate esters Tertiary amines Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoindoline - Isoindole - Aryl fluoride - Aryl halide - Benzenoid - Carbamic acid ester - Tertiary amine - Azacycle - Amine - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoindoles. These are heteropolycyclic compounds with a structure containing isoindole, a benzo-fused pyrrole.
• 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: 237.270 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 237.117 Da
• Monoisotopic Mass: 237.117 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 300.000
• 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