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

CAS: 611-14-3 Cat. No.: E140581 分子式: C₉H₁₂ 分子量: 120.19 Beilstein Registry Number: 1851237 EC番号: 210-255-1

グレード＆純度 ≥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

概要

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

仕様

同義語

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

仕様と純度

≥98%

保管条件

Store at 2-8°C

入荷

Wet ice

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥98%

名前と識別子

パブケム・シド

488181470

パブケム・シド・ウル

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

カノニカル・スマイル

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

異性体SMILES

CCC1=CC=CC=C1C

WGKドイツ

3

RTECS

XT2500000

UN番号

3295

包装グループ

I

分子量

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
    • 分類 Benzene and substituted derivatives
      • Subclass Toluenes

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Soluble in water (74.6 mg/L (25°C)).
• 屈折率: 1.504
• 引火点（°F）: 127.4 °F
• 引火点（°C）: 53 °C
• 沸点（°C）: 166°C
• 融点（°C）: -17°C
• 分子量: 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