2-(2-Formyl-6-methoxy-4-nitrophenoxy)propanoic acid - ≥95% , CAS No.662154-26-9

CAS: 662154-26-9 Cat. No.: F1023693 Molecular Weight: 269.21 PubChem CID: 3799665

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C(=O)O)OC1=C(C=C(C=C1OC)[N+](=O)[O-])C=O
• IUPAC Name: 2-(2-formyl-6-methoxy-4-nitrophenoxy)propanoic acid
• InChIKey: MIQCEOGOTBKVCB-UHFFFAOYSA-N
• INCHI: 1S/C11H11NO7/c1-6(11(14)15)19-10-7(5-13)3-8(12(16)17)4-9(10)18-2/h3-6H,1-2H3,(H,14,15)
• Isomeric SMILES: CC(C(=O)O)OC1=C(C=C(C=C1OC)[N+](=O)[O-])C=O
• PubChem CID: 3799665
• Molecular Weight: 269.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass 2-phenoxypropionic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: 2-phenoxypropionic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-phenoxypropionic acids
• Alternative Parents: Phenoxyacetic acid derivatives Nitrophenyl ethers Nitrobenzaldehydes Methoxyanilines Phenoxy compounds Anisoles Benzaldehydes Benzoyl derivatives Nitroaromatic compounds Methoxybenzenes Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Hydrocarbon derivatives Organic oxides Organic salts Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2-phenoxypropionic acid - Phenoxyacetate - Nitrophenyl ether - Nitrobenzaldehyde - Nitrobenzene - Methoxyaniline - Phenol ether - Phenoxy compound - Nitroaromatic compound - Methoxybenzene - Anisole - Benzaldehyde - Benzoyl - Aryl-aldehyde - Alkyl aryl ether - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxygen compound - Organic nitrogen compound - Organic salt - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Carbonyl group - Aldehyde - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-phenoxypropionic acids. These are aromatic compounds hat contain a phenol ether attached to the C2-atom of a phenylpropionic acid.
• 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: 269.210 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 269.054 Da
• Monoisotopic Mass: 269.054 Da
• Topological Polar Surface Area: 119.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 353.000
• 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