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

CAS: 611-14-3 Cat. No.: E140581 분자식: C₉H₁₂ 분자량: 120.19 Beilstein Registry Number: 1851237 EC 번호: 210-255-1

등급 & 순도 ≥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

개요

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

사양

동의어

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

사양 및 순도

≥98%

보관 조건

Store at 2-8°C

배송

Wet ice

이 제품은 콜드 체인 배송이 필요합니다.지상 및 기타 경제 서비스는 사용할 수 없습니다.

순수함

≥98%

이름과 식별자

Pubchem Sid

488181470

Pubchem Sid Url

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

정식 스마일

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

이성체 SMILES

CCC1=CC=CC=C1C

WGK 독일

3

RTECS

XT2500000

UN 번호

3295

포장 그룹

I

분자량

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
    • 분류 Benzene and substituted derivatives
      • Subclass Toluenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Soluble in water (74.6 mg/L (25°C)).
• 굴절률: 1.504
• 발화점(°F): 127.4 °F
• 발화점(°C): 53 °C
• 끓는점(°C): 166°C
• 녹는점(°C): -17°C
• 분자량: 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