Chlortoluron solution - analytical standard, 100ug/ml in petroleum ether , CAS No.15545-48-9

CAS: 15545-48-9 Cat. No.: C114693 Fórmula: C₁₀H₁₃ClN₂O Peso molecular: 212.68 Beilstein Registry Number: 2647688 Número EC: 239-592-2

CALIDAD & PUREZA Analytical standard, 100ug/ml in petroleum ether

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

Especificaciones

Sinónimos

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

Especificaciones y pureza

analytical standard, 100ug/ml in petroleum ether

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Grado

Analytical standard

Nombres e identificadores

Sonrisas canónicas

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)

Isómeros SMILES

CC1=C(C=C(C=C1)NC(=O)N(C)C)Cl

WGK Alemania

3

RTECS

YS7230000

Número ONU

3077

Peso molecular

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
    • Clase Benzene and substituted derivatives
      • Subclass N-phenylureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Hardly soluble in water, slightly soluble in some organic solvents.
• Punto de fusión (°C): 147-148°C
• Peso molecular: 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