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 CE: 210-255-1

GRAU & 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

Visão geral

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

Especificações

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

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Store at 2-8°C

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

488181470

Pubchem Sid Url

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

Sorrisos canónicos

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

SMILES isoméricas

CCC1=CC=CC=C1C

WGK Alemanha

3

RTECS

XT2500000

Número UN

3295

Grupo de embalagem

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
    • Classe Benzene and substituted derivatives
      • Subclass Toluenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Descrição: 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 ação

Propriedades químicas e físicas

• Solubilidade: Soluble in water (74.6 mg/L (25°C)).
• Índice de refração: 1.504
• Ponto de inflamação (°F): 127.4 °F
• Ponto de inflamação (°C): 53 °C
• Ponto de ebulição (°C): 166°C
• Ponto de fusão (°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