Carbon-13C disulfide

Base Information

• Chemical Name: Carbon-13C disulfide
• CAS No.: 30860-31-2
• Molecular Formula: CS2
• Molecular Weight: 77.132
• European Community (EC) Number: 686-122-0
• DSSTox Substance ID: DTXSID90451123
• Wikidata: Q82270997
• Mol file: 30860-31-2.mol

Synonyms:Carbon-13C disulfide;30860-31-2;DTXSID90451123;AKOS015913073;Carbon-13C disulfide, 99 atom % 13C;Carbon-13C disulfide (6CI,7CI,8CI,9CI);J-018170

Chemical Property of Carbon-13C disulfide

Chemical Property:

• Melting Point: -112--111oC(lit.)
• Refractive Index: n20/D 1.627(lit.)
• Boiling Point: 46 °C(lit.)
• Flash Point: −29 °F
• PSA: 64.18000
• Density: 1.282 g/mL at 25 °C
• LogP: 1.01810
• Storage Temp.: 2-8°C
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 76.94749718
• Heavy Atom Count: 3
• Complexity: 18.3

Purity/Quality:

99% ^*data from raw suppliers

Carbon-13C disulfide ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F,T
• Hazard Codes: F,T
• Statements: 5-11-23/24/25-36/37/38-63-62-48/23-36/38
• Safety Statements: 16-23-26-45-36/37-33

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(=S)=S
• Isomeric SMILES: [13C](=S)=S
• Uses: Carbon-13C Disulfide is an isotopic analog of Carbon Disulfide (C176670), a compound used in biological studies to evaluate toxicity to the brain through EEG monitoring as a neurotoxicological indicator.

Technology Process of Carbon-13C disulfide

There total 2 articles about Carbon-13C disulfide 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:

methylene trithiocarbonate (18555-26-5) → carbon disulfide (75-15-0,12122-00-8) + thioformaldehyde (865-36-1,30699-99-1) + [13C]carbon disulfide (30860-31-2)

Guidance literature:

at -263.2 ℃; Irradiation;

DOI:10.1139/v82-176

Reference yield:

ferrocenium hexafluorophosphate + C22(13)C2H22N4Ni2S4 → ferrocene (102-54-5,55404-68-7) + [13C]carbon disulfide (30860-31-2)

Guidance literature:

In [D₃]acetonitrile; at 20 ℃; for 1h; Inert atmosphere;

DOI:10.1021/om400187v

Reference yield: 97.0%

[(Me2C6H3)Xanthdim](Cu(MeCN))2 (1269763-79-2) + [13C]carbon disulfide (30860-31-2) → (C(CH3)3)2C13H4O(CH3)2(C3H2N2(C6H3(CH3)2)2Cu)2(13)CS2

Guidance literature:

In tetrahydrofuran; byproducts: CH3CN; 7.2 equiv. of (13)CS2 added to soln. of Cu complex in THF, stirred for 5min at room temp.; evapd., dried (vac.);

DOI:10.1039/c1cc11518a

upstream raw materials:

methylene trithiocarbonate

Downstream raw materials:

C₃₆⁽¹³⁾CH₅₈P₂

R(-)-2-thioxothiazolidine-4-carboxylic acid

carbon disulfide

[¹³C]hydrogen cyanide

Refernces

• 1、 Torres, M.,Safarik, I.,Clement, A.,Strausz, O. P.. "The generation and vibrational spectrum of matrix isolated thioformaldehyde and dideuterothioformaldehyde". . p. 1187 - 1191. Retrieved 2007/10/02.