ST4125938 , CAS No.83785-11-9

CAS: 83785-11-9 Cat. No.: S1035059 PubChem CID: 5302985

Storage

Room temperature

Specifications

Storage

Room temperature

Namen und Kennungen

• Kanonisches Lächeln: C1=CC(=C(C=C1OCC(=O)O)[N+](=O)[O-])OCC(=O)O
• IUPAC Name: 2-[4-(carboxymethoxy)-3-nitrophenoxy]acetic acid
• InChIKey: YMMXSACQDYBNGZ-UHFFFAOYSA-N
• INCHI: 1S/C10H9NO8/c12-9(13)4-18-6-1-2-8(19-5-10(14)15)7(3-6)11(16)17/h1-3H,4-5H2,(H,12,13)(H,14,15)
• Isomere SMILES: C1=CC(=C(C=C1OCC(=O)O)[N+](=O)[O-])OCC(=O)O
• Alternative CAS-Nummer: 83785-11-9
• PubChem CID: 5302985

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Phenoxyacetic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxyacetic acid derivatives
• Alternative Parents: Nitrophenyl ethers Phenoxy compounds Phenol ethers Nitroaromatic compounds Alkyl aryl ethers Dicarboxylic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Carboxylic acids Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Phenoxyacetate - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Phenol ether - Alkyl aryl ether - Dicarboxylic acid or derivatives - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Carboxylic acid - Ether - Organic oxoazanium - Organic salt - Carbonyl group - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic cation - Aromatic homomonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 271.180 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 271.033 Da
• Monoisotopic Mass: 271.033 Da
• Topological Polar Surface Area: 139.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 352.000
• 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