Benzene - AR, ≥99.5% , CAS No.71-43-2

CAS: 71-43-2 Cat. No.: B116187 Fórmula: C₆H₆ Peso molecular: 78.11 Beilstein Registry Number: 969212 Número CE: 200-753-7

GRADE & PURITY AR, ≥99.5%

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

Visão geral

Has strong refractive index. There is a special odor. Flammable. When burning, black smoke is emitted without a green edge. It can be miscible with ethanol, ether, acetone, carbon tetrachloride, carbon disulfide, glacial acetic acid, and oil at will, and slightly soluble in water. Flammable. Low toxicity, median lethal dose (rat, oral) 3800mg/kg. There is a possibility of cancer. Solvents such as fats, resins, and iodine. Measurement of mineral refractive index, organic synthesis, optically pure solvent.

Specifications

Sinónimos

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

Especificações e pureza

AR, ≥99.5%

Condições de armazenamento de armazenamento

Room temperature,Argon charged,Desiccated

Enviado em

FedEx DG Service

Grau

AR

Pureza

≥99.5%

Nomes e identificadores

Pubchem Sid

508816369

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508816369

Sorrisos canónicos

C1=CC=CC=C1

IUPAC Name

benzene

InChIKey

UHOVQNZJYSORNB-UHFFFAOYSA-N

INCHI

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

SMILES isoméricas

C1=CC=CC=C1

WGK Alemanha

3

RTECS

CY1400000

Número UN

1114

Grupo de embalagem

II

Peso molecular

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
• Descrição: 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

Alvos associados (humanos)

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

Alvos associados (não humanos)

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solubility in water: Practically Insoluble; Degree of Solubility in water: 1.8 g/l 25 °C
• Sensibilidade: Hygroscopic.
• Índice de refração: 1.50108
• Ponto de inflamação (°C): -11℃
• Ponto de ebulição (°C): 80.1°C
• Ponto de fusão (°C): 5.5°C
• Peso molecular: 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