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

CAS: 3766-60-7 Cat. No.: B114773 Formula: C₁₂H₁₃ClN₂O Peso molecolare: 236.7 Beilstein Registry Number: 2941811 Numero EC: 223-187-2

QUALITÀ & PUREZZA 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

Specifiche

Sinonimi

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-

Specifiche e purezza

analytical standard

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Grado

Standard analitico

Nomi e identificatori

Pubchem Sid

528773113

Sorrisi canonici

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)

Isomeri SMILES

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

WGK Germania

3

RTECS

YS6475000

Peso molecolare

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
• Descrizione: 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

Proprietà chimiche e fisiche

• Punto di infiammabilità (°F): >100 °C
• Punto di infiammabilità (°C): >100°C
• Peso molecolare: 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