Ethylbenzene - ≥99.5%(GC) , CAS No.100-41-4

CAS: 100-41-4 Cat. No.: E108148 Formula: C₈H₁₀ Molecular Weight: 106.17 Beilstein Registry Number: 1901871 EC Number: 202-849-4

GRADE & PURITY ≥99.5%(GC)

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

Overview

Ethylbenzeneis a clear liquid with a noticeable aromatic fragrance. It is flammable and easily blends with alcohol and ether, although it has a low solubility in water. It is commonly used as a solvent and vital in the production of styrene and synthetic polymers, which are employed in the manufacturing of plastics and rubber items.

Specifications

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

Specifications & Purity

≥99.5%(GC)

Storage

Room temperature

Shipped In

FedEx DG Service

Purity

≥99.5%(GC)

Names and Identifiers

Pubchem Sid

504751367

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504751367

Canonical Smiles

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

Isomeric SMILES

CCC1=CC=CC=C1

WGK Germany

1

RTECS

DA0700000

UN Number

1175

Packing Group

II

Molecular Weight

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
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Associated Targets(Human)

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

Associated Targets(non-human)

E Lysozyme (95 Activities)

Discover Target: E

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Not soluble in water, but miscible with most organic solvents such as ethanol and ether.
• Sensitivity: Hygroscopic
• x_refractive_index: 1.495
• x_flash_point_drop_centigrade: 22 °C
• x_boil_point_char: 136°C
• x_melt_point_char: -95°C
• Molecular Weight: 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

Frequently Asked Questions

What is the purity of this product, and how is it determined?

This product is supplied at ≥99.5% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product is classified as dangerous goods and ships via FedEx DG Service. Ground and other economy services are not available, and delivery to some destinations or address types may be restricted.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 100-41-4, the molecular formula is C8H10, and the molecular weight is 106.17 g/mol. InChIKey YNQLUTRBYVCPMQ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.