Acifluorfen - analytical standard , CAS No.50594-66-6

CAS: 50594-66-6 Cat. No.: A114785 Molecular Weight: 361.66 Beilstein Registry Number: 2953865 EC Number: 256-634-5

GRADE & PURITY Analytical standard

Synonyms

5-[2-chloranyl-4-(trifluoromethyl)phenoxy]-2-nitro-benzoic acid | Tox21_300760 | NCGC00163887-03 | 5-(2-Chloro-alapha,alpha,alpha-trifluoro-p-tolyloxy)-2-nitrobenzoic acid | AKOS040758166 | BDBM50359942 | 5-[2-Chloro-4-(trifluoromethyl)phenoxy]-2-nitroben

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

5-[2-chloranyl-4-(trifluoromethyl)phenoxy]-2-nitro-benzoic acid | Tox21_300760 | NCGC00163887-03 | 5-(2-Chloro-alapha, alpha, alpha-trifluoro-p-tolyloxy)-2-nitrobenzoic acid | AKOS040758166 | BDBM50359942 | 5-[2-Chloro-4-(trifluoromethyl)phenoxy]-2-nitroben

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1C(F)(F)F)Cl)OC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O
• IUPAC Name: 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid
• InChIKey: NUFNQYOELLVIPL-UHFFFAOYSA-N
• INCHI: 1S/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21)
• Isomeric SMILES: C1=CC(=C(C=C1C(F)(F)F)Cl)OC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O
• WGK Germany: 3
• RTECS: DG5643070
• UN Number: 3077
• Molecular Weight: 361.66
• Beilstein: 2953865
• Reaxy-Rn: 2953865
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2953865&ln=

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 Trifluoromethylbenzenes Benzoic acids Nitrobenzenes Phenoxy compounds Phenol ethers Benzoyl derivatives Nitroaromatic compounds Chlorobenzenes Aryl chlorides Organic oxoazanium compounds Monocarboxylic acids and derivatives Carboxylic acids Propargyl-type 1,3-dipolar organic compounds Organochlorides Organofluorides Hydrocarbon derivatives Organonitrogen compounds Alkyl fluorides Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Nitrobenzoate - Diaryl ether - Trifluoromethylbenzene - Nitrobenzene - Benzoic acid or derivatives - Benzoic acid - Phenoxy compound - Phenol ether - Nitroaromatic compound - Benzoyl - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Carboxylic acid - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Ether - Allyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Organic oxoazanium - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Organopnictogen compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organochloride - 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: C-nitro compound - organofluorine compound - aromatic ether - monocarboxylic acid - organochlorine compound - benzoic acids

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

Associated Targets(Human)

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

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VDR Tclin Vitamin D receptor (26531 Activities)

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POLK Tbio DNA polymerase kappa (8653 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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GMNN Tbio Geminin (128009 Activities)

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

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KPNB1 Tbio Importin subunit beta-1/Snurportin-1 (25097 Activities)

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Associated Targets(non-human)

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

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Echinochloa crus-galli (3685 Activities)

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Glycine max (342 Activities)

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Triticum aestivum (1582 Activities)

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Plasmodium falciparum (966862 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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Abutilon theophrasti (831 Activities)

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Amaranthus retroflexus (1838 Activities)

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Digitaria sanguinalis (1594 Activities)

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Xanthium strumarium (250 Activities)

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cgoX Protoporphyrinogen oxidase (25 Activities)

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PPXII Protoporphyrinogen oxidase, mitochondrial (1 Activities)

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Protoporphyrinogen IX oxidase (35 Activities)

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Portulaca oleracea (78 Activities)

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Commelina communis (11 Activities)

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Cenchrus americanus (77 Activities)

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Scenedesmus acutus (534 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 361.650 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 360.996 Da
• Monoisotopic Mass: 360.996 Da
• Topological Polar Surface Area: 92.400 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 484.000
• 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

References

1. Yanfang Zhao, Lubin Xu.  (2018)  Dispersive solid-phase extraction based on mesoporous melamine-formaldehyde polymer for sensitive determination of five chlorinated herbicides residues in water by high-performance liquid chromatography.  INTERNATIONAL JOURNAL OF ENVIRONMENTAL ANALYTICAL CHEMISTRY,      [PMID:] [10.1080/03067319.2018.1548618]

2. Kang Jiang, Linfang Lu, Jingwen Huang, Jiakun Hong, Yibai Che, Na Li, Xiaoli Li, Shaoze Wu, Zhoujie Xu, Wenjun Yang, Sumei Ling, Shihua Wang.  (2026)  Development of a lateral flow immunoassay for the on-site detection of Acifluorfen in agricultural products.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2026.117477]