Acifluorfen-methyl - ≥99% , CAS No.50594-67-7

CAS: 50594-67-7 Cat. No.: A1056752 Molecular Weight: 375.680 EC Number: 690-215-1

GRADE & PURITY ≥99%

Storage

Room temperature

Specifications

Specifications & Purity

≥99%

Storage

Room temperature

Purity

≥99%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-]
• IUPAC Name: methyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
• InChIKey: AHGMXAFUHVRQAD-UHFFFAOYSA-N
• INCHI: 1S/C15H9ClF3NO5/c1-24-14(21)10-7-9(3-4-12(10)20(22)23)25-13-5-2-8(6-11(13)16)15(17,18)19/h2-7H,1H3
• Molecular Weight: 375.680

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Nitrobenzoic acids and derivatives Diarylethers Benzoic acid esters Trifluoromethylbenzenes Nitrobenzenes Phenoxy compounds Phenol ethers Benzoyl derivatives Nitroaromatic compounds Chlorobenzenes Aryl chlorides Methyl esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Alkyl fluorides Organic oxides Organochlorides Organofluorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Nitrobenzoate - Diaryl ether - Trifluoromethylbenzene - Benzoate ester - Nitrobenzene - Benzoic acid or derivatives - Phenoxy compound - Phenol ether - Nitroaromatic compound - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Methyl ester - C-nitro compound - Carboxylic acid ester - Organic nitro compound - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Ether - Monocarboxylic acid or derivatives - Organic oxoazanium - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Organooxygen compound - Organopnictogen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether 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

Chemical and Physical Properties

• Molecular Weight: 375.680 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 375.012 Da
• Monoisotopic Mass: 375.012 Da
• Topological Polar Surface Area: 81.400 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 499.000
• 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