Isopropylbenzene - ≥99% , CAS No.98-82-8

CAS: 98-82-8 Cat. No.: I101050 Fórmula: C₉H₁₂ Peso molecular: 120.19 Beilstein Registry Number: 1236613 Número CE: 202-704-5

GRADE & PURITY ≥99%

Synonyms

NSC 8776 | EINECS 202-704-5 | Isopropilbenzene | CUMENE [IARC] | CUMENE [MI] | Benzene, isopropyl | Benzene, isopropyl- | Propane, 2-phenyl | Propane, 2-phenyl- | Cumene, 98% | NSC 8776 | NSC8776 | NSC-8776 | Cumene, analytical standard | 4-isopropyl benz

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice,FedEx DG Service

Visão geral

Application

Cumene is used in the production of phenol and acetone. It is used as a thinner for paints, lacquers, and enamels and as a component of high octane fuels. It is used in the manufacture of phenol, acetone, acetophenone, and methylstyrene.

Specifications

Sinónimos

NSC 8776 | EINECS 202-704-5 | Isopropilbenzene | CUMENE [IARC] | CUMENE [MI] | Benzene, isopropyl | Benzene, isopropyl- | Propane, 2-phenyl | Propane, 2-phenyl- | Cumene, 98% | NSC 8776 | NSC8776 | NSC-8776 | Cumene, analytical standard | 4-isopropyl benz

Especificações e pureza

≥99%

Condições de armazenamento de armazenamento

Store at 2-8°C,Argon charged

Enviado em

Wet ice,FedEx DG Service

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥99%

Nomes e identificadores

Pubchem Sid

508813430

Sorrisos canónicos

CC(C)C1=CC=CC=C1

IUPAC Name

cumene

InChIKey

RWGFKTVRMDUZSP-UHFFFAOYSA-N

INCHI

1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3

SMILES isoméricas

CC(C)C1=CC=CC=C1

WGK Alemanha

1

RTECS

GR8575000

Número UN

1918

Grupo de embalagem

III

Peso molecular

120.19

Beilstein

1236613

Reaxy-Rn

1236613

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1236613&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Cumenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Cumenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Cumenes
• Alternative Parents: Phenylpropanes Aromatic hydrocarbons Unsaturated hydrocarbons
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - Cumene - Aromatic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety.
• 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)

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

Alvos associados (não humanos)

Plasmodium falciparum (966862 Activities)

Explore this target

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Soluble in alcohol, ether, acetone, benzene, carbon tetrachloride. Insoluble in water
• Índice de refração: 1.4914
• Ponto de inflamação (°F): 87.8 °F
• Ponto de inflamação (°C): 31.0 °C
• Ponto de ebulição (°C): 152-154°C
• Ponto de fusão (°C): -96.0°C
• Peso molecular: 120.190 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 120.094 Da
• Monoisotopic Mass: 120.094 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 68.100
• 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