2-(2-Formyl-4-Nitrophenoxy)Hexanoic Acid - ≥97% , CAS No.335153-21-4

CAS: 335153-21-4 Cat. No.: H725658 Molecular Weight: 281.26 PubChem CID: 11173557

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCCCC(C(=O)O)OC1=C(C=C(C=C1)[N+](=O)[O-])C=O
• IUPAC Name: 2-(2-formyl-4-nitrophenoxy)hexanoic acid
• InChIKey: BQZBIATZHUXDFL-UHFFFAOYSA-N
• INCHI: 1S/C13H15NO6/c1-2-3-4-12(13(16)17)20-11-6-5-10(14(18)19)7-9(11)8-15/h5-8,12H,2-4H2,1H3,(H,16,17)
• Isomeric SMILES: CCCCC(C(=O)O)OC1=C(C=C(C=C1)[N+](=O)[O-])C=O
• PubChem CID: 11173557
• Molecular Weight: 281.26

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenoxyacetic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxyacetic acid derivatives
• Alternative Parents: Nitrophenyl ethers Nitrobenzaldehydes Nitro fatty acids Phenoxy compounds Phenol ethers Benzaldehydes Benzoyl derivatives Medium-chain fatty acids Nitroaromatic compounds Alkyl aryl ethers Monosaccharides Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Organic oxoazanium compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxyacetate - Nitrophenyl ether - Nitrobenzaldehyde - Nitrobenzene - Nitro fatty acid - Medium-chain fatty acid - Phenol ether - Phenoxy compound - Nitroaromatic compound - Benzoyl - Benzaldehyde - Aryl-aldehyde - Alkyl aryl ether - Fatty acid - Fatty acyl - Monosaccharide - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organopnictogen compound - Carbonyl group - Aldehyde - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
• 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: 281.260 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 281.09 Da
• Monoisotopic Mass: 281.09 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 20
• 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