Benzene solution - analytical standard, 1000ug/ml in carbon disulfide , CAS No.71-43-2

CAS: 71-43-2 Cat. No.: B117361 Formula: C₆H₆ Molecular Weight: 78.11 Beilstein Registry Number: 969212 EC Number: 200-753-7

GRADE & PURITY Analytical standard, 1000ug/ml in carbon disulfide

Synonyms

benzene|benzol|71-43-2|Cyclohexatriene|benzole|Pyrobenzole|Benzine|Benzen|Coal naphtha|Pyrobenzol|Mineral naphtha|Phene|Phenyl hydride|Benzolene|Bicarburet of hydrogen|Motor benzol|Benzeen|Benzin|Benzolo|Fenzen|[6]Annulene|Nitration benzene|(6)Annulene|Be

Storage

Room temperature,Argon charged,Desiccated,Cool

Shipped In

FedEx DG Service

Specifications

Synonyms

benzene | benzol | 71-43-2 | Cyclohexatriene | benzole | Pyrobenzole | Benzine | Benzen | Coal naphtha | Pyrobenzol | Mineral naphtha | Phene | Phenyl hydride | Benzolene | Bicarburet of hydrogen | Motor benzol | Benzeen | Benzin | Benzolo | Fenzen | [6]Annulene | Nitration benzene | (6)Annulene | Be

Specifications & Purity

analytical standard, 1000ug/ml in carbon disulfide

Storage

Room temperature,Argon charged,Desiccated,Cool

Shipped In

FedEx DG Service

Grade

Analytical standard

Names and Identifiers

Canonical Smiles

C1=CC=CC=C1

IUPAC Name

benzene

InChIKey

UHOVQNZJYSORNB-UHFFFAOYSA-N

INCHI

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

Isomeric SMILES

C1=CC=CC=C1

WGK Germany

3

RTECS

CY1400000

UN Number

1114

Packing Group

II

Molecular Weight

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
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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

Associated Targets(Human)

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

Associated Targets(non-human)

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Hygroscopic.
• x_refractive_index: 1.50108
• x_flash_point_drop_centigrade: -11℃
• x_boil_point_char: 80.1°C
• x_melt_point_char: 5.5°C
• Molecular Weight: 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