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

CAS: 3114-55-4 Cat. No.: C342726 Molecular Weight: 117.59 Beilstein Registry Number: 1866335 EC Number: 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

Overview

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

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

Specifications & Purity

≥98 atom% D, ≥97%

Storage

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

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98 atom% D, ≥97%

Names and Identifiers

• Pubchem Sid: 504759327
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759327
• Canonical Smiles: 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
• Isomeric SMILES: [2H]C1=C(C(=C(C(=C1[2H])[2H])Cl)[2H])[2H]
• UN Number: 1134
• Packing Group: III
• Molecular Weight: 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
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Sensitivity: Light sensitive；Moisture sensitive
• Refractive Index: n20/D 1.522 (lit.)
• Flash Point(°C): 24.0℃
• Boil Point(°C): 130-130.5° C
• Molecular Weight: 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

References

1. Hao Wang, Yuting Bao, Jinpeng Hu, Wenjia Yan, Shanshan Xu, Jiaying Huo, Jian Jiang, Zhuochen Wang.  (2026)  Unveiling key constituents of a functional food: A dual-perspective on aroma and anti-aging bioactive components in steamed Polygonatum cyrtonema Hua.  FOOD RESEARCH INTERNATIONAL,      [PMID:41819910] [10.1016/j.foodres.2026.118711]