Benzene - analytical standard , CAS No.71-43-2

CAS: 71-43-2 Cat. No.: B116194 分子式: C₆H₆ 分子量: 78.11 Beilstein Registry Number: 969212 EC番号: 200-753-7

グレード＆純度 Analytical standard

Synonyms

Pyrobenzol | Caswell No. 077 | NSC 67315 | phenylmanganese iodide | BENZENE (USP-RS) | CCRIS 70 | Fenzen | UNII-J64922108F | Benzeen [Dutch] | 22 - BTEX in Soil | 34J - WFD J | BENZENE (IARC) | benzol | Benzolo [Italian] | BENZENE [USP-RS] | benzin /obsol

Storage

Room temperature,Argon charged,Desiccated

Shipped In

FedEx DG Service

仕様

同義語

Pyrobenzol | Caswell No. 077 | NSC 67315 | phenylmanganese iodide | BENZENE (USP-RS) | CCRIS 70 | Fenzen | UNII-J64922108F | Benzeen [Dutch] | 22 - BTEX in Soil | 34J - WFD J | BENZENE (IARC) | benzol | Benzolo [Italian] | BENZENE [USP-RS] | benzin /obsol

仕様と純度

analytical standard

保管条件

Room temperature,Argon charged,Desiccated

入荷

FedEx DG Service

等級

分析用標準物質

名前と識別子

カノニカル・スマイル

C1=CC=CC=C1

IUPAC Name

benzene

InChIKey

UHOVQNZJYSORNB-UHFFFAOYSA-N

INCHI

1S/C6H6/c1-2-4-6-5-3-1/h1-6H

異性体SMILES

C1=CC=CC=C1

WGKドイツ

3

RTECS

CY1400000

UN番号

1114

包装グループ

II

分子量

78.11

Beilstein

969212

Reaxy-Rn

969212

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=969212&ln=

Taxonomic Classification

Taxonomy Tree

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

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

関連ターゲット（人間）

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

RXRA Tclin Retinoid X receptor alpha (3637 Activities)

Discover Target: RXRA

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

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）

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

Discover Target: Ppard

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

E Lysozyme (95 Activities)

Discover Target: E

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

• 感度: Hygroscopic.
• 屈折率: 1.50108
• 引火点（°C）: -11℃
• 沸点（°C）: 80.1°C
• 融点（°C）: 5.5°C
• 分子量: 78.110 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 78.047 Da
• Monoisotopic Mass: 78.047 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 15.500
• 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