α-Methylstyrene monomer - analytical standard , CAS No.98-83-9

CAS: 98-83-9 Cat. No.: M104901 分子式: C₉H₁₀ 分子量: 118.18 Beilstein Registry Number: 969405 EC番号: 202-705-0

GRADE & PURITY Analytical standard

Synonyms

(1-Methylethenyl)benzene | Styrene, alpha-methyl- | 2-Phenylpropene | 2-phenyl-propene | ghl.PD_Mitscher_leg0.286 | .alpha.-Metil-stirolo | 1-Propene, 2-phenyl- | .ALPHA.-METHYLVINYLBENZENE | 1-METHYLVINYL BENZENE | D46R9753IK | Isopropenil-benzolo | alph

Storage

Store at 2-8°C

Shipped In

Wet ice,FedEx DG Service

Specifications

同義語

(1-Methylethenyl)benzene | Styrene, alpha-methyl- | 2-Phenylpropene | 2-phenyl-propene | ghl.PD_Mitscher_leg0.286 | .alpha.-Metil-stirolo | 1-Propene, 2-phenyl- | .ALPHA.-METHYLVINYLBENZENE | 1-METHYLVINYL BENZENE | D46R9753IK | Isopropenil-benzolo | alph

仕様と純度

analytical standard

保管条件

Store at 2-8°C

入荷

Wet ice,FedEx DG Service

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。

等級

分析用標準物質

名前と識別子

パブケム・シド

528768804

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/528768804

カノニカル・スマイル

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

IUPAC Name

prop-1-en-2-ylbenzene

InChIKey

XYLMUPLGERFSHI-UHFFFAOYSA-N

INCHI

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

異性体SMILES

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

WGKドイツ

2

RTECS

WL5075300

UN番号

2303

包装グループ

III

分子量

118.18

Beilstein

969405

Reaxy-Rn

969405

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=969405&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Phenylpropenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropenes
• Alternative Parents: Styrenes Aromatic hydrocarbons Branched unsaturated hydrocarbons Cyclic olefins
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropene - Styrene - Aromatic hydrocarbon - Branched unsaturated hydrocarbon - Cyclic olefin - Unsaturated hydrocarbon - Olefin - Hydrocarbon - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenylpropenes. These are compounds containing a phenylpropene moiety, which consists of a propene substituent bound to a phenyl group.
• External Descriptors: olefinic 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

関連ターゲット（人間）

THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

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POLI Tchem DNA polymerase iota (116820 Activities)

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

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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

IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)

Discover Target: IDH1

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）

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

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Plasmodium falciparum (966862 Activities)

Explore this target

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lef Anthrax lethal factor (7585 Activities)

Discover Target: lef

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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

Discover Target: Txnrd1

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

Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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作用メカニズム

化学的性質と物理的性質

• 屈折率: 1.53864
• 引火点（°F）: 114.8 °F - closed cup
• 引火点（°C）: 46 °C - closed cup
• 沸点（°C）: 165-169°C
• 融点（°C）: -23.°C
• 分子量: 118.180 g/mol
• XLogP3: 3.500
• 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: 96.600
• 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