4-bromochlorobenzene-d4 , CAS No.134415-42-2

CAS: 134415-42-2 Cat. No.: B757384 Fórmula: C₆H₄BrCl Peso molecular: 195.48 Número CE: 694-087-8

Storage

Room temperature

Specifications

Condições de armazenamento de armazenamento

Room temperature

Nomes e identificadores

• Sorrisos canónicos: C1=CC(=CC=C1Cl)Br
• IUPAC Name: 1-bromo-4-chloro-2,3,5,6-tetradeuteriobenzene
• InChIKey: NHDODQWIKUYWMW-RHQRLBAQSA-N
• INCHI: 1S/C6H4BrCl/c7-5-1-3-6(8)4-2-5/h1-4H/i1D,2D,3D,4D
• SMILES isoméricas: [2H]C1=C(C(=C(C(=C1Cl)[2H])[2H])Br)[2H]
• Número UN: 3077
• Peso molecular: 195.48
• Reaxy-Rn: 1099014
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1099014&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• Alternative Parents: Bromobenzenes Aryl chlorides Aryl bromides Organochlorides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorobenzene - Bromobenzene - Aryl halide - Aryl chloride - Aryl bromide - Hydrocarbon derivative - Organochloride - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
• External Descriptors: Not available

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

Propriedades químicas e físicas

• Ponto de fusão (°C): 64-67 ℃
• Peso molecular: 195.480 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 193.944 Da
• Monoisotopic Mass: 193.944 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 66.900
• Isotope Atom Count: 4
• 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

Perguntas frequentes

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 134415-42-2, the molecular formula is C6H4BrCl, and the molecular weight is 195.48 g/mol. InChIKey NHDODQWIKUYWMW-RHQRLBAQSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.