4-Methylstyrene - ≥96%, stabilized with TBC , CAS No.622-97-9

CAS: 622-97-9 Cat. No.: M158348 Formula: C₉H₁₀ Molecular Weight: 118.18 Beilstein Registry Number: 5485 EC Number: 210-762-8

GRADE & PURITY ≥96%, stabilized with TBC

Synonyms

EINECS 215-292-7 | InChI=1/C9H10/c1-3-9-6-4-8(2)5-7-9/h3-7H,1H2,2H | CCRIS 3488 | 4-VINYLTOLUENE | p-Methylstyrene, stabilized | poly(4-methyl styrene) | UNII-HJ7H0G60Q0 | 1-p-Tolylethene | DTXCID10889 | NCGC00259943-01 | p-Methyl styrene | 4-Methylstyren

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice,FedEx DG Service

Overview

Usually used as Π ligand in the preparation of cationic, two-coordinate triphenylphosphine-gold(I)-Π complexes.

Specifications

Synonyms

EINECS 215-292-7 | InChI=1/C9H10/c1-3-9-6-4-8(2)5-7-9/h3-7H,1H2,2H | CCRIS 3488 | 4-VINYLTOLUENE | p-Methylstyrene, stabilized | poly(4-methyl styrene) | UNII-HJ7H0G60Q0 | 1-p-Tolylethene | DTXCID10889 | NCGC00259943-01 | p-Methyl styrene | 4-Methylstyren

Specifications & Purity

≥96%, stabilized with TBC

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice,FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥96%

Names and Identifiers

Pubchem Sid

504752273

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504752273

Canonical Smiles

CC1=CC=C(C=C1)C=C

IUPAC Name

1-ethenyl-4-methylbenzene

InChIKey

JLBJTVDPSNHSKJ-UHFFFAOYSA-N

INCHI

1S/C9H10/c1-3-9-6-4-8(2)5-7-9/h3-7H,1H2,2H3

Isomeric SMILES

CC1=CC=C(C=C1)C=C

RTECS

WL5076000

UN Number

1993

Packing Group

I

Molecular Weight

118.18

Beilstein

5485

Reaxy-Rn

1209317

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1209317&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Styrenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Styrenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Styrenes
• Alternative Parents: Toluenes Aromatic hydrocarbons Cyclic olefins
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Styrene - Toluene - Aromatic hydrocarbon - Cyclic olefin - Unsaturated hydrocarbon - Olefin - Hydrocarbon - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
• External Descriptors: Not available

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

Chemical and Physical Properties

• Solubility: Miscible with benzene. slightly miscible with water.
• Sensitivity: air sensitive & heat sensitive
• Refractive Index: 1.54
• Flash Point(°C): 45°C(lit.)
• Boil Point(°C): 175 °C
• Molecular Weight: 118.180 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 118.078 Da
• Monoisotopic Mass: 118.078 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 86.200
• 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