Fluroxypyr-butometyl , CAS No.154486-27-8

CAS: 154486-27-8 Cat. No.: F942103 EC Number: 604-959-1 PubChem CID: 15278321

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCCCOCC(C)OC(=O)COC1=NC(=C(C(=C1Cl)N)Cl)F
• IUPAC Name: 1-butoxypropan-2-yl 2-(4-amino-3,5-dichloro-6-fluoropyridin-2-yl)oxyacetate
• InChIKey: ZKFARSBUEBZZJT-UHFFFAOYSA-N
• INCHI: 1S/C14H19Cl2FN2O4/c1-3-4-5-21-6-8(2)23-9(20)7-22-14-11(16)12(18)10(15)13(17)19-14/h8H,3-7H2,1-2H3,(H2,18,19)
• Isomeric SMILES: CCCCOCC(C)OC(=O)COC1=NC(=C(C(=C1Cl)N)Cl)F
• Alternate CAS: 154486-27-8
• PubChem CID: 15278321

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Halopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Halopyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Polyhalopyridines
• Alternative Parents: 2-halopyridines Alkyl aryl ethers Aminopyridines and derivatives Aryl chlorides Aryl fluorides Heteroaromatic compounds Amino acids and derivatives Carboxylic acid esters Azacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Organofluorides Carbonyl compounds Organic oxides Organochlorides Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Polyhalopyridine - Alkyl aryl ether - 2-halopyridine - Aminopyridine - Aryl chloride - Aryl fluoride - Aryl halide - Heteroaromatic compound - Amino acid or derivatives - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Organic oxide - Organic oxygen compound - Organooxygen compound - Amine - Carbonyl group - Primary amine - Organic nitrogen compound - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as polyhalopyridines. These are organic compounds containing a pyridine ring substituted at two or more positions by a halogen atom.
• 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: 369.200 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 10
• Exact Mass: 368.071 Da
• Monoisotopic Mass: 368.071 Da
• Topological Polar Surface Area: 83.700 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 368.000
• 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