Bromobenzene-¹³C₆ - ≥99 atom% 13C,≥98% , CAS No.112630-77-0

CAS: 112630-77-0 Cat. No.: B473807 Fórmula: ¹³C₆H₅Br Peso molecular: 162.96 Número EC: 625-398-9

GRADE & PURITY ≥99 atom% 13C,≥98%

Synonyms

bromo(1,2,3,4,5,6-13C6)cyclohexatriene | Bromobenzene-13C6, 99 atom % 13C | SCHEMBL1332317 | BROMOBENZENE (13C6) | 1-Bromobenzene-13C6 | J-002804 | AT31071 | Bromobenzene-13C6 | DTXSID60461537

Storage

Room temperature

Specifications

Sinónimos

bromo(1,2,3,4,5,6-13C6)cyclohexatriene | Bromobenzene-13C6, 99 atom % 13C | SCHEMBL1332317 | BROMOBENZENE (13C6) | 1-Bromobenzene-13C6 | J-002804 | AT31071 | Bromobenzene-13C6 | DTXSID60461537

Especificaciones y pureza

≥99 atom% 13C,≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥99 atom% 13C,≥98%

Nombres e identificadores

• Pubchem Sid: 504766264
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766264
• Sonrisas canónicas: C1=CC=C(C=C1)Br
• IUPAC Name: bromo(1,2,3,4,5,6-13C6)cyclohexatriene
• InChIKey: QARVLSVVCXYDNA-IDEBNGHGSA-N
• INCHI: 1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H/i1+1,2+1,3+1,4+1,5+1,6+1
• Isómeros SMILES: [13CH]1=[13CH][13CH]=[13C]([13CH]=[13CH]1)Br
• Peso molecular: 162.96
• Reaxy-Rn: 1236661
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1236661&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Bromobenzenes
• Alternative Parents: Aryl bromides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Bromobenzene - Aryl halide - Aryl bromide - Hydrocarbon derivative - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as bromobenzenes. These are organic compounds containing a bromine atom attached to a benzene ring.
• 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

Propiedades químicas y físicas

• Índice de refracción: n20/D 1.559
• Punto de inflamación (°C): 51℃
• Punto de ebullición (°C): 156 °C
• Punto de fusión (°C): -31 °C
• Peso molecular: 162.960 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 161.978 Da
• Monoisotopic Mass: 161.978 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 46.100
• Isotope Atom Count: 6
• 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

Preguntas frecuentes

What is the purity of this product?

This product is isotopically enriched to ≥99 atom% carbon-13. Isotopic enrichment is a separate specification from chemical purity — a labelled compound has both. This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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

The CAS Number is 112630-77-0, the molecular formula is 13C6H5Br, and the molecular weight is 162.96 g/mol. InChIKey QARVLSVVCXYDNA-IDEBNGHGSA-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.