3-Methylstyrene - ≥97%(GC),stabilized with TBC , CAS No.100-80-1

CAS: 100-80-1 Cat. No.: M158347 分子式: C₉H₁₀ 分子量: 118.18 Beilstein Registry Number: 5(4)1367 EC番号: 202-889-2

GRADE & PURITY ≥97%(GC), stabilized with TBC

Synonyms

meta-Methylstyrene | DTXCID201436 | CAS-25013-15-4 | DSSTox_GSID_26292 | Tox21_303890 | m-Vinyltoluene | AS-47795 | Vinyl toluene (65-71% m- and 32-35% p-) | FFK4I9430G | HSDB 8450 | 1-Ethenyl-3-methylbenzene | 1-ethenyl-3-methyl-benzene | 1-Methyl-3-ethe

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

同義語

meta-Methylstyrene | DTXCID201436 | CAS-25013-15-4 | DSSTox_GSID_26292 | Tox21_303890 | m-Vinyltoluene | AS-47795 | Vinyl toluene (65-71% m- and 32-35% p-) | FFK4I9430G | HSDB 8450 | 1-Ethenyl-3-methylbenzene | 1-ethenyl-3-methyl-benzene | 1-Methyl-3-ethe

仕様と純度

≥97%(GC), stabilized with TBC

保管条件

Store at 2-8°C

入荷

Wet ice

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥97%(GC)

名前と識別子

パブケム・シド

504751382

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504751382

カノニカル・スマイル

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

IUPAC Name

1-ethenyl-3-methylbenzene

InChIKey

JZHGRUMIRATHIU-UHFFFAOYSA-N

INCHI

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

異性体SMILES

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

RTECS

WL5075800

UN番号

2618

包装グループ

III

分子量

118.18

Beilstein

5(4)1367

Reaxy-Rn

1304618

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1304618&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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
• 説明: 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

関連ターゲット（人間）

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

関連ターゲット（非人間）

lef Anthrax lethal factor (7585 Activities)

Discover Target: lef

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Soluble in Methanol, Ether, Benzene, Acetone, Ethanol, Heptane. Soluble in water (0.09 g/L) at 20°C.
• 感度: heat & light sensitive
• 屈折率: 1.54
• 引火点（°F）: 123.8 °F
• 引火点（°C）: 60°C
• 沸点（°C）: 169°C
• 融点（°C）: -77°C
• 分子量: 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: 94.200
• 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