Chlorobenzene-¹³C₆ - ≥99 atom% 13C , CAS No.287389-52-0

CAS: 287389-52-0 Cat. No.: C473900 Formula: ¹³C₆H₅Cl Peso molecolare: 118.51 Numero EC: 685-228-4

GRADE & PURITY ≥96%(SDS-PAGE)

Synonyms

chloro(1,2,3,4,5,6-13C6)cyclohexatriene | DTXSID60583925 | Chlorobenzene-13C6, 99 atom % 13C | J-017234 | Chlorobenzene-13C6 | 1-Chloro(~13~C_6_)benzene | SCHEMBL1330516

Storage

Room temperature

Specifications

Sinonimi

chloro(1,2,3,4,5,6-13C6)cyclohexatriene | DTXSID60583925 | Chlorobenzene-13C6, 99 atom % 13C | J-017234 | Chlorobenzene-13C6 | 1-Chloro(~13~C_6_)benzene | SCHEMBL1330516

Specifiche e purezza

≥99 atom% 13C

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥96%(SDS-PAGE)

Nomi e identificatori

• Sorrisi canonici: C1=CC=C(C=C1)Cl
• IUPAC Name: chloro(1,2,3,4,5,6-13C6)cyclohexatriene
• InChIKey: MVPPADPHJFYWMZ-IDEBNGHGSA-N
• INCHI: 1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H/i1+1,2+1,3+1,4+1,5+1,6+1
• Isomeri SMILES: [13CH]1=[13CH][13CH]=[13C]([13CH]=[13CH]1)Cl
• WGK Germania: 2
• Peso molecolare: 118.51
• Reaxy-Rn: 605632
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=605632&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: Aryl chlorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorobenzene - Aryl halide - Aryl chloride - Hydrocarbon derivative - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Punto di infiammabilità (°F): 73.4 °F
• Punto di infiammabilità (°C): 23 °C
• Peso molecolare: 118.510 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 118.028 Da
• Monoisotopic Mass: 118.028 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

Domande frequenti

What is the isotopic enrichment 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. 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 287389-52-0, the molecular formula is 13C6H5Cl, and the molecular weight is 118.51 g/mol. InChIKey MVPPADPHJFYWMZ-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.