Cumyluron - analytical standard, ≥99.5% , CAS No.99485-76-4

CAS: 99485-76-4 Cat. No.: C114487 Molecular Weight: 302.8 EC Number: 619-438-4

GRADE & PURITY Analytical standard, ≥99.5%

Synonyms

Cumyluron|99485-76-4|Cumyluron [ISO]|82H75W2NPD|1-[(2-chlorophenyl)methyl]-3-(2-phenylpropan-2-yl)urea|1-(2-chlorobenzyl)-3-(1-methyl-1-phenylethyl)urea|UNII-82H75W2NPD|cu-myluron|SCHEMBL118815|DTXSID7052862|CHEBI:81738|VYNOULHXXDFBLU-UHFFFAOYSA-N|Cumylur

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Cumyluron | 99485-76-4 | Cumyluron [ISO] | 82H75W2NPD | 1-[(2-chlorophenyl)methyl]-3-(2-phenylpropan-2-yl)urea | 1-(2-chlorobenzyl)-3-(1-methyl-1-phenylethyl)urea | UNII-82H75W2NPD | cu-myluron | SCHEMBL118815 | DTXSID7052862 | CHEBI:81738 | VYNOULHXXDFBLU-UHFFFAOYSA-N | Cumylur

Specifications & Purity

analytical standard, ≥99.5%

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Purity

≥99.5%

Names and Identifiers

• Canonical Smiles: CC(C)(C1=CC=CC=C1)NC(=O)NCC2=CC=CC=C2Cl
• IUPAC Name: 1-[(2-chlorophenyl)methyl]-3-(2-phenylpropan-2-yl)urea
• InChIKey: VYNOULHXXDFBLU-UHFFFAOYSA-N
• INCHI: 1S/C17H19ClN2O/c1-17(2,14-9-4-3-5-10-14)20-16(21)19-12-13-8-6-7-11-15(13)18/h3-11H,12H2,1-2H3,(H2,19,20,21)
• Isomeric SMILES: CC(C)(C1=CC=CC=C1)NC(=O)NCC2=CC=CC=C2Cl
• Molecular Weight: 302.8
• Reaxy-Rn: 11343453
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11343453&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: Chlorobenzenes Aryl chlorides Isoureas Propargyl-type 1,3-dipolar organic compounds Carboximidamides Organopnictogen compounds Organooxygen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Isourea - Carboximidic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
• External Descriptors: Urea herbicides

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

• Melt Point(°C): 166-167°C
• Molecular Weight: 302.800 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 302.119 Da
• Monoisotopic Mass: 302.119 Da
• Topological Polar Surface Area: 41.100 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 340.000
• 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