2-(2-bromo-4-methylphenoxy)-N-(2-hydroxyethyl)acetamide - ≥98% , CAS No.690986-73-3

CAS: 690986-73-3 Cat. No.: B973917 Molecular Weight: 288.140

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1)OCC(=O)NCCO)Br
• IUPAC Name: 2-(2-bromo-4-methylphenoxy)-N-(2-hydroxyethyl)acetamide
• InChIKey: FJQDGXRVUMHZJQ-UHFFFAOYSA-N
• INCHI: 1S/C11H14BrNO3/c1-8-2-3-10(9(12)6-8)16-7-11(15)13-4-5-14/h2-3,6,14H,4-5,7H2,1H3,(H,13,15)
• Molecular Weight: 288.140

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds N-acylethanolamines Toluenes Bromobenzenes Alkyl aryl ethers Aryl bromides Secondary carboxylic acid amides Primary alcohols Organopnictogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-acylethanolamine - Phenoxy compound - Phenol ether - Alkyl aryl ether - Bromobenzene - Halobenzene - Toluene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Secondary carboxylic acid amide - Carboxamide group - Alkanolamine - Carboxylic acid derivative - Ether - Alcohol - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Carbonyl group - Organopnictogen compound - Organooxygen compound - Organic oxygen compound - Primary alcohol - Organic nitrogen compound - Organohalogen compound - Organobromide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with 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

Chemical and Physical Properties

• Molecular Weight: 288.140 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 287.016 Da
• Monoisotopic Mass: 287.016 Da
• Topological Polar Surface Area: 58.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 225.000
• 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