Azoxystrobin acid - ≥95% , CAS No.1185255-09-7

CAS: 1185255-09-7 Cat. No.: A1283081 EC Number: 815-493-5 PubChem CID: 66685656

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC=C(C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)C(=O)O
• IUPAC Name: (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoic acid
• InChIKey: IKCXDZCEWZARFL-FOWTUZBSSA-N
• INCHI: 1S/C21H15N3O5/c1-27-12-16(21(25)26)15-7-3-5-9-18(15)29-20-10-19(23-13-24-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,1H3,(H,25,26)/b16-12+
• Isomeric SMILES: CO/C=C(\C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)/C(=O)O
• Alternate CAS: 1185255-09-7
• PubChem CID: 66685656

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylethers
• Alternative Parents: Styrenes Phenoxy compounds Phenol ethers Benzonitriles Pyrimidines and pyrimidine derivatives Vinylogous esters Heteroaromatic compounds Nitriles Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diaryl ether - Benzonitrile - Phenoxy compound - Phenol ether - Styrene - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Vinylogous ester - Heteroaromatic compound - Nitrile - Carbonitrile - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organopnictogen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
• External Descriptors: aromatic ether - nitrile - enol ether - aryloxypyrimidine

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: 389.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 389.101 Da
• Monoisotopic Mass: 389.101 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 631.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1