4-(Isoindolin-2-yl)benzaldehyde - ≥99% , CAS No.109437-62-9

CAS: 109437-62-9 Cat. No.: I1343878 PubChem CID: 969428

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C1C2=CC=CC=C2CN1C3=CC=C(C=C3)C=O
• IUPAC Name: 4-(1,3-dihydroisoindol-2-yl)benzaldehyde
• InChIKey: GSAVXYHVHQTGEA-UHFFFAOYSA-N
• INCHI: 1S/C15H13NO/c17-11-12-5-7-15(8-6-12)16-9-13-3-1-2-4-14(13)10-16/h1-8,11H,9-10H2
• Isomeric SMILES: C1C2=CC=CC=C2CN1C3=CC=C(C=C3)C=O
• PubChem CID: 969428

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 Dialkylarylamines Benzoyl derivatives Benzaldehydes Aniline and substituted anilines Aralkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoindoline - Isoindole - Benzaldehyde - Benzoyl - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Aralkylamine - Aryl-aldehyde - Benzenoid - Monocyclic benzene moiety - Tertiary amine - Azacycle - Aldehyde - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen 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: 223.270 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 223.1 Da
• Monoisotopic Mass: 223.1 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 256.000
• 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