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

CAS: 71-43-2 Cat. No.: B116194 Formule: C₆H₆ Poids moléculaire: 78.11 Beilstein Registry Number: 969212 Numéro CE: 200-753-7

QUALITÉ & PURETÉ 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

Spécifications

Synonymes

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

Spécifications et pureté

analytical standard

Conditions de stockage de stockage

Room temperature,Argon charged,Desiccated

Expédié en

FedEx DG Service

Grade

Analytical standard

Noms et identifiants

Sourires canoniques

C1=CC=CC=C1

IUPAC Name

benzene

InChIKey

UHOVQNZJYSORNB-UHFFFAOYSA-N

INCHI

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

Isomères SMILES

C1=CC=CC=C1

WGK Allemagne

3

RTECS

CY1400000

Numéro ONU

1114

Groupe d'emballage

II

Poids moléculaire

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
    • Classe Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Description: 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

Cibles associées (humaines)

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

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

Cibles associées (non humaines)

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

Mécanismes d'action

Propriétés chimiques et physiques

• Sensibilité: Hygroscopic.
• Indice de réfraction: 1.50108
• Point d'éclair (°C): -11℃
• Point d'ébullition (°C): 80.1°C
• Point de fusion (°C): 5.5°C
• Poids moléculaire: 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