4-Methyl-N-(9H-xanthen-9-yl)benzamide - ≥98% , CAS No.6319-64-8

CAS: 6319-64-8 Cat. No.: M1051402 Molecular Weight: 315.37 PubChem CID: 233017

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥98%

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.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)C(=O)NC2C3=CC=CC=C3OC4=CC=CC=C24
• IUPAC Name: 4-methyl-N-(9H-xanthen-9-yl)benzamide
• InChIKey: RWLHMQMVSKQATK-UHFFFAOYSA-N
• INCHI: 1S/C21H17NO2/c1-14-10-12-15(13-11-14)21(23)22-20-16-6-2-4-8-18(16)24-19-9-5-3-7-17(19)20/h2-13,20H,1H3,(H,22,23)
• Isomeric SMILES: CC1=CC=C(C=C1)C(=O)NC2C3=CC=CC=C3OC4=CC=CC=C24
• PubChem CID: 233017
• Molecular Weight: 315.37

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 1-benzopyrans
        • Level5 Dibenzopyrans
          • Level6 Xanthenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Dibenzopyrans
• Direct Parent: Xanthenes
• Alternative Parents: Diarylethers p-Toluamides Benzamides Benzoyl derivatives Secondary carboxylic acid amides Oxacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthene - Diaryl ether - Benzamide - Benzoic acid or derivatives - P-toluamide - Toluamide - Benzoyl - Toluene - Monocyclic benzene moiety - Benzenoid - Carboxamide group - Secondary carboxylic acid amide - Ether - Carboxylic acid derivative - Oxacycle - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.
• 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: 315.400 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 315.126 Da
• Monoisotopic Mass: 315.126 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 421.000
• 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