Chlorobenzene-d5 - ≥98 atom% D,≥97% , CAS No.3114-55-4

CAS: 3114-55-4 Cat. No.: C342726 Formula: C₆D₅Cl Peso molecolare: 117.59 Beilstein Registry Number: 1866335 Numero EC: 221-482-0

GRADE & PURITY ≥98 atom% D,≥97%

Synonyms

1-chloro(H)benzene | AKOS015888334 | Chlorobenzene D5 100 microg/mL in Methanol | Chlorobenzene, perdeutero- | Benzene-d5-, chloro- | Benzene-d5, chloro- | SCHEMBL1332470 | 1-Chloro(~2~H_5_)benzene | Pentadeuterochlorobenzene | Chlorobenzene-d5 | Chlorobe

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Panoramica

Chlorobenzene-d5 is a halogenated D5 chlorobenzene for proteomics research. It is a precursor to deuterated dyes, rubbers, and herbicides. It can be also be used to create DDT by reaction with chloral (trichloroacetaldehyde). It is used as a high-boiling solvent in industrial applications. It is usually synthesized by reacting D6 benzene with ferric chloride, sulfer dichloride, and anhydrous aluminum chloride, yielding Chlorobenzene-d5 and DCl.

Specifications

Sinonimi

1-chloro(H)benzene | AKOS015888334 | Chlorobenzene D5 100 microg/mL in Methanol | Chlorobenzene, perdeutero- | Benzene-d5-, chloro- | Benzene-d5, chloro- | SCHEMBL1332470 | 1-Chloro(~2~H_5_)benzene | Pentadeuterochlorobenzene | Chlorobenzene-d5 | Chlorobe

Specifiche e purezza

≥98 atom% D,≥97%

Condizioni di conservazione di stoccaggio

Store at 2-8°C,Protected from light,Argon charged

Spedito in

Wet ice

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥98 atom% D,≥97%

Nomi e identificatori

Pubchem Sid

504759327

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504759327

Sorrisi canonici

C1=CC=C(C=C1)Cl

IUPAC Name

1-chloro-2,3,4,5,6-pentadeuteriobenzene

InChIKey

MVPPADPHJFYWMZ-RALIUCGRSA-N

INCHI

1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H/i1D,2D,3D,4D,5D

Isomeri SMILES

[2H]C1=C(C(=C(C(=C1[2H])[2H])Cl)[2H])[2H]

Numero UN

1134

Gruppo di imballaggio

III

Peso molecolare

117.59

Beilstein

1866335

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

• Sensibilità: Light sensitive；Moisture sensitive
• Indice di rifrazione: n20/D 1.522 (lit.)
• Punto di infiammabilità (°C): 24.0℃
• Punto di ebollizione (°C): 130-130.5° C
• Peso molecolare: 117.590 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 117.039 Da
• Monoisotopic Mass: 117.039 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 46.100
• Isotope Atom Count: 5
• 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 purity of this product?

This product is isotopically enriched to ≥98 atom% deuterium. Isotopic enrichment is a separate specification from chemical purity — a labelled compound has both. This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C, protected from light, under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 3114-55-4, the molecular formula is C6D5Cl, and the molecular weight is 117.59 g/mol. InChIKey MVPPADPHJFYWMZ-RALIUCGRSA-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.