2-Ethyltoluene - ≥98% , CAS No.611-14-3

CAS: 611-14-3 Cat. No.: E140581 Fórmula: C₉H₁₂ Peso molecular: 120.19 Beilstein Registry Number: 1851237 Número EC: 210-255-1

CALIDAD & PUREZA ≥98%

Synonyms

o-Ethyl methyl benzene | NSC 405731 | O-ETHYLTOLUENE | A8492 | DS-2369 | 1,2-methylethylbenzene | 2-ethyl-1-methylbenzene | DTXCID5029477 | Toluene, o-ethyl- | 2-Ethyltoluene, 99% | Ethyltoluene | UNII-DBX00873SV | AC-6953 | AM20040851 | BDBM50167949 | Et

Storage

Store at 2-8°C

Shipped In

Wet ice

Descripción general

2-Ethyltoluene, is used to predict novel lead compounds for drug discovery that depends on the quality of the docking scoring function.

Especificaciones

Sinónimos

o-Ethyl methyl benzene | NSC 405731 | O-ETHYLTOLUENE | A8492 | DS-2369 | 1,2-methylethylbenzene | 2-ethyl-1-methylbenzene | DTXCID5029477 | Toluene, o-ethyl- | 2-Ethyltoluene, 99% | Ethyltoluene | UNII-DBX00873SV | AC-6953 | AM20040851 | BDBM50167949 | Et

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

488181470

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488181470

Sonrisas canónicas

CCC1=CC=CC=C1C

IUPAC Name

1-ethyl-2-methylbenzene

InChIKey

HYFLWBNQFMXCPA-UHFFFAOYSA-N

INCHI

1S/C9H12/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3

Isómeros SMILES

CCC1=CC=CC=C1C

WGK Alemania

3

RTECS

XT2500000

Número ONU

3295

Grupo de embalaje

I

Peso molecular

120.19

Beilstein

1851237

Reaxy-Rn

1851237

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1851237&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Toluenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Toluenes
• Alternative Parents: Aromatic hydrocarbons Unsaturated hydrocarbons
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Toluene - Aromatic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as toluenes. These are compounds containing a benzene ring which bears a methane group.
• External Descriptors: toluenes

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: Soluble in water (74.6 mg/L (25°C)).
• Índice de refracción: 1.504
• Punto de inflamación (°F): 127.4 °F
• Punto de inflamación (°C): 53 °C
• Punto de ebullición (°C): 166°C
• Punto de fusión (°C): -17°C
• Peso molecular: 120.190 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 120.094 Da
• Monoisotopic Mass: 120.094 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 76.100
• 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