Parcetasal - ≥99% , CAS No.87549-36-8

CAS: 87549-36-8 Cat. No.: P1055190 Molecular Weight: 313.3 PubChem CID: 65656

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.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=CC=C(C=C1)OC2(OC3=CC=CC=C3C(=O)O2)C
• IUPAC Name: N-[4-[(2-methyl-4-oxo-1,3-benzodioxin-2-yl)oxy]phenyl]acetamide
• InChIKey: ZAPRLADYRFPQSH-UHFFFAOYSA-N
• INCHI: 1S/C17H15NO5/c1-11(19)18-12-7-9-13(10-8-12)21-17(2)22-15-6-4-3-5-14(15)16(20)23-17/h3-10H,1-2H3,(H,18,19)
• Isomeric SMILES: CC(=O)NC1=CC=C(C=C1)OC2(OC3=CC=CC=C3C(=O)O2)C
• PubChem CID: 65656
• Molecular Weight: 313.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Acetanilides
• Alternative Parents: Benzo-1,3-dioxanes N-acetylarylamines Phenoxy compounds Phenol ethers Carboxylic acid orthoesters Acetamides Secondary carboxylic acid amides Lactones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Acetanilide - Benzo-1,3-dioxane - Benzodioxane - N-acetylarylamine - Phenoxy compound - N-arylamide - Phenol ether - Carboxylic acid orthoester - Acetamide - Carboxamide group - Carboxylic acid ester - Lactone - Secondary carboxylic acid amide - Orthocarboxylic acid derivative - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group.
• 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: 313.300 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 313.095 Da
• Monoisotopic Mass: 313.095 Da
• Topological Polar Surface Area: 73.900 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 460.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1