Chlorobenzene-d5

Base Information

• Chemical Name: Chlorobenzene-d5
• CAS No.: 3114-55-4
• Molecular Formula: C6ClD5
• Molecular Weight: 117.519
• Hs Code.: 28459000
• European Community (EC) Number: 221-482-0
• DSSTox Substance ID: DTXSID90953233
• Nikkaji Number: J217.277A
• Wikidata: Q72517113
• Mol file: 3114-55-4.mol

Synonyms:Chlorobenzene-d5;3114-55-4;1-chloro-2,3,4,5,6-pentadeuteriobenzene;Chlorobenzene D5;Chloro(2H5)benzene;Benzene-d5, chloro-;EINECS 221-482-0;1-chloro(H)benzene;(2H5)Phenyl chloride;Pentadeuterochlorobenzene;Benzene-d5-, chloro-;C6ClD5;Chlorobenzene, perdeutero-;C6-Cl-D5;1-Chloro(~2~H_5_)benzene;SCHEMBL1332470;DTXSID90953233;Chlorobenzene-d5, 99 atom % D;MFCD00000531;Chlorobenzene-d5, analytical standard;AKOS015888334;CS-T-50563;AS-35123;Chlorobenzene D5 100 microg/mL in Methanol;J-018261

Chemical Property of Chlorobenzene-d5

Chemical Property:

• Appearance/Colour: clear colorless liquid
• Vapor Pressure: 11.2mmHg at 25°C
• Melting Point: -46oC
• Refractive Index: n20/D 1.522(lit.)
• Boiling Point: 131.7 °C at 760 mmHg
• Flash Point: 23.9 °C
• PSA: 0.00000
• Density: 1.159 g/cm³
• LogP: 2.34000
• Storage Temp.: 2-8°C
• Water Solubility.: Not miscible with water.
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 117.0393616
• Heavy Atom Count: 7
• Complexity: 46.1

Purity/Quality:

98%,99%, ^*data from raw suppliers

Chlorobenzene-d5 ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,N
• Hazard Codes: Xn,N,F,T
• Statements: 10-20-51/53-39/23/24/25-23/24/25-11
• Safety Statements: 24/25-61-45-36/37-16-7

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC=C(C=C1)Cl
• Isomeric SMILES: [2H]C1=C(C(=C(C(=C1[2H])[2H])Cl)[2H])[2H]
• Uses: Chlorobenzene-d5 is a halogenated D5 chlorobenzene for proteomics research. It is a precursor to deuterated dyes and rubbers. It is used as a high-boiling solvent in industrial applications.

Technology Process of Chlorobenzene-d5

There total 3 articles about Chlorobenzene-d5 which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

chlorobenzene (108-90-7) → chlorobenzene-d(5) (3114-55-4,59164-11-3)

Guidance literature:

With C⁽²⁾H₃CN⁽²⁾H⁽¹⁺⁾; In gas; at 57.9 ℃; Rate constant; experiment conditions: NBS pulsed ion cyclotron resonance; further reagents;

DOI:10.1021/ja00403a005

Reference yield:

benzene-d6 (1076-43-3) → chlorobenzene-d(5) (3114-55-4,59164-11-3)

Guidance literature:

With antimonypentachloride; for 1h; Ambient temperature;

DOI:10.1021/ja00281a043

Reference yield:

→ chlorobenzene-d(5) (3114-55-4,59164-11-3)

Guidance literature:

DOI:10.1021/jo01267a074

upstream raw materials:

benzene-d6

chlorobenzene

Downstream raw materials:

(1S,2S)-3-chlorocyclohexa-3,5-diene-1,2-diol-1,2,4,5,6-d5

benzene-d1

benzene-d5

benzene

Refernces

• 1、 Lau, W.,Kochi, J. K.. "Arene Activation with Mercury(II) and Thallium(III) Electrophiles. Mechanistic Relevance of Charge-Transfer Transitions in ?-Complexes as Intermediates". . p. 6720 - 6732. Retrieved 2007/10/02.