2-chloro-N-[(4-phenyloxan-4-yl)methyl]acetamide - ≥98% , CAS No.1210754-44-1

CAS: 1210754-44-1 Cat. No.: C959181 Peso molecular: 267.750

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1COCCC1(CNC(=O)CCl)C2=CC=CC=C2
• IUPAC Name: 2-chloro-N-[(4-phenyloxan-4-yl)methyl]acetamide
• InChIKey: HKCPYFYZPRQFBR-UHFFFAOYSA-N
• INCHI: 1S/C14H18ClNO2/c15-10-13(17)16-11-14(6-8-18-9-7-14)12-4-2-1-3-5-12/h1-5H,6-11H2,(H,16,17)
• Peso molecular: 267.750

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Oxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Oxanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxanes
• Alternative Parents: Benzene and substituted derivatives Chloroacetamides Secondary carboxylic acid amides Oxacyclic compounds Dialkyl ethers Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monocyclic benzene moiety - Oxane - Benzenoid - Chloroacetamide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Organonitrogen compound - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Organic oxygen compound - Carbonyl group - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as oxanes. These are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.
• 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: 267.750 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 267.103 Da
• Monoisotopic Mass: 267.103 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 271.000
• 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