Chlortoluron standard solution - 100ug/ml in n-Hexane , CAS No.15545-48-9

CAS: 15545-48-9 Cat. No.: C299336 Molecular Weight: 212.68 Beilstein Registry Number: 2647688 EC Number: 239-592-2

GRADE & PURITY 100ug/ml in n-Hexane

Synonyms

SCHEMBL64782 | HMS557B09 | HSDB 2760 | KS-5366 | CHEBI:81981 | CHLOROTOLURON [HSDB] | MFCD00018275 | N'-(3-Chloro-4-methylphenyl)-N,N-dimethylurea | N-(3-Chloro-4-methylphenyl)-N',N'-dimethylurea | Urea, 3-(3-chloro-p-tolyl)-1,1-dimethyl- | DivK1c_001775

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SCHEMBL64782 | HMS557B09 | HSDB 2760 | KS-5366 | CHEBI:81981 | CHLOROTOLURON [HSDB] | MFCD00018275 | N'-(3-Chloro-4-methylphenyl)-N, N-dimethylurea | N-(3-Chloro-4-methylphenyl)-N', N'-dimethylurea | Urea, 3-(3-chloro-p-tolyl)-1, 1-dimethyl- | DivK1c_001775

Specifications & Purity

100ug/ml in n-Hexane

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=C(C=C(C=C1)NC(=O)N(C)C)Cl
• IUPAC Name: 3-(3-chloro-4-methylphenyl)-1,1-dimethylurea
• InChIKey: JXCGFZXSOMJFOA-UHFFFAOYSA-N
• INCHI: 1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)
• Isomeric SMILES: CC1=C(C=C(C=C1)NC(=O)N(C)C)Cl
• WGK Germany: 3
• RTECS: YS7230000
• UN Number: 3077
• Molecular Weight: 212.68
• Beilstein: 2647688
• Reaxy-Rn: 2647688
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2647688&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass N-phenylureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: N-phenylureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylureas
• Alternative Parents: Toluenes Chlorobenzenes Aryl chlorides Ureas Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-phenylurea - Chlorobenzene - Halobenzene - Toluene - Aryl chloride - Aryl halide - Carbonic acid derivative - Urea - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organooxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.
• External Descriptors: Phenylurea 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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 147-148°C
• Molecular Weight: 212.670 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 212.072 Da
• Monoisotopic Mass: 212.072 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 208.000
• 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

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