Chloroxuron - analytical standard , CAS No.1982-47-4

CAS: 1982-47-4 Cat. No.: C114673 Molecular Weight: 290.74 Beilstein Registry Number: 2814275 EC Number: 217-843-7

GRADE & PURITY Analytical standard

Synonyms

HSDB 980 | CHLOROXURON | CHLOROXURON [ISO] | Chloroxyfenidim | 1-(4-(4-Chloro-phenoxy)phenyl)-3,3-d'methyluree [French] | N'-4-(4-Chlorophenoxy)phenyl-N,N-dimethylurea | 3-[4-(4-Chlorophenoxy)phenyl]-1,1-dimethylurea | Urea, 3-(p-(p-chlorophenoxy)phenyl)-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

HSDB 980 | CHLOROXURON | CHLOROXURON [ISO] | Chloroxyfenidim | 1-(4-(4-Chloro-phenoxy)phenyl)-3, 3-d'methyluree [French] | N'-4-(4-Chlorophenoxy)phenyl-N, N-dimethylurea | 3-[4-(4-Chlorophenoxy)phenyl]-1, 1-dimethylurea | Urea, 3-(p-(p-chlorophenoxy)phenyl)-

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: CN(C)C(=O)NC1=CC=C(C=C1)OC2=CC=C(C=C2)Cl
• IUPAC Name: 3-[4-(4-chlorophenoxy)phenyl]-1,1-dimethylurea
• InChIKey: IVUXTESCPZUGJC-UHFFFAOYSA-N
• INCHI: 1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19)
• Isomeric SMILES: CN(C)C(=O)NC1=CC=C(C=C1)OC2=CC=C(C=C2)Cl
• WGK Germany: 2
• RTECS: YS6125000
• UN Number: 3077
• Packing Group: III
• Molecular Weight: 290.74
• Beilstein: 2814275
• Reaxy-Rn: 2814275
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2814275&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: Diarylethers N-phenylureas Phenoxy compounds Phenol ethers Chlorobenzenes Aryl chlorides Ureas Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - N-phenylurea - Phenoxy compound - Phenol ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Urea - Carbonic acid derivative - Ether - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - 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

Associated Targets(Human)

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Flash Point(°F): >100 °C
• Flash Point(°C): >100°C
• Melt Point(°C): 151-152°C
• Molecular Weight: 290.740 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 290.082 Da
• Monoisotopic Mass: 290.082 Da
• Topological Polar Surface Area: 41.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 309.000
• 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. Liu Yaqing, Lin Xiaodong, Ji Xiangyi, Hao Zhe, Tao Zhanhui.  (2020)  Smartphone-based enzyme-free fluorescence sensing of organophosphate DDVP.  MICROCHIMICA ACTA,  187  (7): (1-8).  [PMID:32613298] [10.1007/s00604-020-04384-7]