Buturon - analytical standard , CAS No.3766-60-7

CAS: 3766-60-7 Cat. No.: B114773 Fórmula: C₁₂H₁₃ClN₂O Peso molecular: 236.7 Beilstein Registry Number: 2941811 Número CE: 223-187-2

GRAU & PUREZA Analytical standard

Synonyms

BRN 2941811 | H-951 | 1961BJU91F | UNII-1961BJU91F | HS-95 | Buturon, PESTANAL(R), analytical standard | HS 95 | DTXSID5041699 | EPA Pesticide Chemical Code 207600 | 3-(but-3-yn-2-yl)-1-(4-chlorophenyl)-3-methylurea | Arisan | Urea, N'-(4-chlorophenyl)-N-

Storage

Room temperature

Shipped In

Normal

Especificações

Sinónimos

BRN 2941811 | H-951 | 1961BJU91F | UNII-1961BJU91F | HS-95 | Buturon, PESTANAL(R), analytical standard | HS 95 | DTXSID5041699 | EPA Pesticide Chemical Code 207600 | 3-(but-3-yn-2-yl)-1-(4-chlorophenyl)-3-methylurea | Arisan | Urea, N'-(4-chlorophenyl)-N-

Especificações e pureza

analytical standard

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Grau

Analytical standard

Nomes e identificadores

Pubchem Sid

528773113

Sorrisos canónicos

CC(C#C)N(C)C(=O)NC1=CC=C(C=C1)Cl

IUPAC Name

1-but-3-yn-2-yl-3-(4-chlorophenyl)-1-methylurea

InChIKey

BYYMILHAKOURNM-UHFFFAOYSA-N

INCHI

1S/C12H13ClN2O/c1-4-9(2)15(3)12(16)14-11-7-5-10(13)6-8-11/h1,5-9H,2-3H3,(H,14,16)

SMILES isoméricas

CC(C#C)N(C)C(=O)NC1=CC=C(C=C1)Cl

WGK Alemanha

3

RTECS

YS6475000

Peso molecular

236.7

Beilstein

2941811

Reaxy-Rn

2941811

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2941811&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: N-phenylureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylureas
• Alternative Parents: Chlorobenzenes Aryl chlorides Ureas Acetylides Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-phenylurea - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Urea - Carbonic acid derivative - Acetylide - Organic nitrogen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Aromatic homomonocyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Ponto de inflamação (°F): >100 °C
• Ponto de inflamação (°C): >100°C
• Peso molecular: 236.700 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 236.072 Da
• Monoisotopic Mass: 236.072 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 289.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1