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

CAS: 622-97-9 Cat. No.: M158348 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

References

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2. Huanhuan Ma, Linan Wang, Yachao Liang, Zhe Cui, Peng Fu, Minying Liu, Xiaoguang Qiao, Xinchang Pang.  (2020)  Novel tetraphenylethylene (TPE)-functionalized nitroxide/alkoxyamine for nitroxide-mediated homogeneous and heterogeneous polymerizations.  Polymer Chemistry,  12  (4): (526-533).  [PMID:] [10.1039/D0PY01369B]

3. Xianfeng Liu, Fu Yang, Shuying Gao, Bo Shao, Shijian Zhou, Yan Kong.  (2020)  Preparation of ZSM-5 containing vanadium and Brønsted acid sites with high promoting of styrene oxidation using 30% H2O2.  CHINESE JOURNAL OF CHEMICAL ENGINEERING,      [PMID:] [10.1016/j.cjche.2020.01.002]

4. Fu Yang, Bo Shao, Xianfeng Liu, Shuying Gao, Xu Hu, Man Xu, Yun Wang, Shijian Zhou, Yan Kong.  (2018)  Nanosheet-like Ni-based metasilicate towards the regulated catalytic activity in styrene oxidation via introducing heteroatom metal.  APPLIED SURFACE SCIENCE,      [PMID:] [10.1016/j.apsusc.2018.12.074]

5. Yi Yu, Meng Wang, Ying Wu, Hongxia Xi.  (2024)  In situ metallization of 2D COFs with acid/base site synergistic effects for boosting one-pot CO2 conversion.  Journal of Materials Chemistry A,  12  (32): (21398-21405).  [PMID:] [10.1039/D4TA03530E]

6. Zheng Botuo, Zhong Liling, Wang Xiaoxiao, Lin Peiyao, Yang Zezhou, Bai Tianwen, Shen Hang, Zhang Huagui.  (2024)  Structural evolution during inverse vulcanization.  Nature Communications,  15  (1): (1-17).  [PMID:38951493] [10.1038/s41467-024-49374-y]