haloxyfop-P - analytical standard , CAS No.95977-29-0

CAS: 95977-29-0 Cat. No.: H292572 Molecular Weight: 360.712 EC Number: 619-184-4

GRADE & PURITY Analytical standard

Synonyms

4g2r | (R)-haloxyfop-acid | (S)-(+)-1-Amino-2-propanol, purum, >=98.0% (sum of enantiomers, GC) | UNII-I57833604I | 1uys | CHEBI:47454 | SCHEMBL119996 | HALOXYFOP, (+)- | (S)-3-HYDROXY-.GAMMA.-BUTYROLACTONE | (R)-2-(4-((3-Chloro-5-(trifluoromethyl)pyridin

Storage

Room temperature

Specifications

Synonyms

4g2r | (R)-haloxyfop-acid | (S)-(+)-1-Amino-2-propanol, purum, >=98.0% (sum of enantiomers, GC) | UNII-I57833604I | 1uys | CHEBI:47454 | SCHEMBL119996 | HALOXYFOP, (+)- | (S)-3-HYDROXY-.GAMMA.-BUTYROLACTONE | (R)-2-(4-((3-Chloro-5-(trifluoromethyl)pyridin

Specifications & Purity

analytical standard

Storage

Room temperature

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl
• IUPAC Name: (2R)-2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoic acid
• InChIKey: GOCUAJYOYBLQRH-MRVPVSSYSA-N
• INCHI: 1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22)/t8-/m1/s1
• Isomeric SMILES: C[C@H](C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl
• Molecular Weight: 360.712
• Reaxy-Rn: 1507817
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1507817&ln=

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: Aryloxyphenoxypropionic acids
• Alternative Parents: Phenoxyacetic acid derivatives Diarylethers Phenoxy compounds Phenol ethers Alkyl aryl ethers Pyridines and derivatives Aryl chlorides Heteroaromatic compounds Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organochlorides Carbonyl compounds Organofluorides Organonitrogen compounds Alkyl fluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryloxyphenoxypropionic acid - Diaryl ether - Phenoxyacetate - Phenoxy compound - Phenol ether - Alkyl aryl ether - Aryl chloride - Aryl halide - Pyridine - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organochloride - Organohalogen compound - Alkyl halide - Organic oxide - Alkyl fluoride - Organic nitrogen compound - Carbonyl group - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryloxyphenoxypropionic acids. These are aromatic compounds containing a phenoxypropionic acid that is para-substituted with an aryl group.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.442
• Flash Point(°C): 208℃
• Molecular Weight: 361.700 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 361.033 Da
• Monoisotopic Mass: 361.033 Da
• Topological Polar Surface Area: 68.700 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 429.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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