3-(Pyrrolidine-1-carbonyl)phenol - ≥95% , CAS No.80917-39-1

CAS: 80917-39-1 Cat. No.: P1326561 Peso molecular: 191.23 Número EC: 874-629-1

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1CCN(C1)C(=O)C2=CC(=CC=C2)O
• IUPAC Name: (3-hydroxyphenyl)-pyrrolidin-1-ylmethanone
• InChIKey: CPEDRCTWMPTANX-UHFFFAOYSA-N
• INCHI: 1S/C11H13NO2/c13-10-5-3-4-9(8-10)11(14)12-6-1-2-7-12/h3-5,8,13H,1-2,6-7H2
• Peso molecular: 191.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzamides
• Alternative Parents: N-acylpyrrolidines Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Tertiary carboxylic acid amides Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzamide - Benzoyl - N-acylpyrrolidine - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Pyrrolidine - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene 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

Propiedades químicas y físicas

• Peso molecular: 191.230 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 191.095 Da
• Monoisotopic Mass: 191.095 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 211.000
• 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