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

CAS: 15545-48-9 Cat. No.: C114693 分子式: C₁₀H₁₃ClN₂O 分子量: 212.68 Beilstein Registry Number: 2647688 EC番号: 239-592-2

グレード＆純度 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

仕様

同義語

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

仕様と純度

analytical standard, 100ug/ml in petroleum ether

保管条件

Room temperature

入荷

Normal

等級

分析用標準物質

名前と識別子

カノニカル・スマイル

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)

異性体SMILES

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

WGKドイツ

3

RTECS

YS7230000

UN番号

3077

分子量

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
    • 分類 Benzene and substituted derivatives
      • Subclass N-phenylureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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
• 説明: 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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Hardly soluble in water, slightly soluble in some organic solvents.
• 融点（°C）: 147-148°C
• 分子量: 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