Ethylbenzene Standard - analytical standard , CAS No.100-41-4

CAS: 100-41-4 Cat. No.: E108149 Summenformel: C₈H₁₀ Molekulargewicht: 106.17 Beilstein Registry Number: 1901871 EG-Nummer: 202-849-4

GRADE & PURITY Analytical standard

Synonyms

AI3-09057 | C07111 | E0064 | EB | ETHYL-BETA,BETA,BETA-D3-BENZENE | FT-0626285 | WLN: 2R | DTXCID10596 | ETHYLBENZENE [IARC] | STL282714 | ETHYLBENZENE (IARC) | ETHYLBENZENE (USP-RS) | Z104473632 | ETHYLBENZENE [USP-RS] | alpha-Methyltoluene | ETHYLBENZEN

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Synonyme

AI3-09057 | C07111 | E0064 | EB | ETHYL-BETA,BETA,BETA-D3-BENZENE | FT-0626285 | WLN: 2R | DTXCID10596 | ETHYLBENZENE [IARC] | STL282714 | ETHYLBENZENE (IARC) | ETHYLBENZENE (USP-RS) | Z104473632 | ETHYLBENZENE [USP-RS] | alpha-Methyltoluene | ETHYLBENZEN

Spezifikationen & Reinheit

analytical standard

Storage

Room temperature

Verschickt in

FedEx DG Service

Note

Analytischer Standard

Namen und Kennungen

Pubchem Sid

508811811

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508811811

Kanonisches Lächeln

CCC1=CC=CC=C1

IUPAC Name

ethylbenzene

InChIKey

YNQLUTRBYVCPMQ-UHFFFAOYSA-N

INCHI

1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3

Isomere SMILES

CCC1=CC=CC=C1

WGK Deutschland

1

RTECS

DA0700000

UN-Nummer

1175

Verpackungsgruppe

II

Molekulargewicht

106.17

Beilstein

1901871

Reaxy-Rn

1901871

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1901871&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Aromatic hydrocarbons Unsaturated hydrocarbons
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Aromatic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• External Descriptors: an aromatic compound

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

Zugehörige Ziele (menschlich)

TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

Discover Target: TP53

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Zugehörige Ziele (nicht menschlich)

E Lysozyme (95 Activities)

Discover Target: E

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Not soluble in water, but miscible with most organic solvents such as ethanol and ether.
• Brechungsindex: 1.495
• Flammpunkt (°C): 22 °C
• Siedepunkt (°C): 136°C
• Schmelzpunkt (°C): -95°C
• Molekulargewicht: 106.160 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 106.078 Da
• Monoisotopic Mass: 106.078 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 51.100
• 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