63905-10-2

Basic information

• Product Name: 1,3-BIS(2-CHLOROETHYLTHIO)-N-PROPANE
• Synonyms: 1,3-BIS(2-CHLOROETHYLTHIO)-N-PROPANE;YHRGRBPJIRKFND-UHFFFAOYSA-N
• CAS NO: 63905-10-2
• Molecular Formula: C₇H₁₄Cl₂S₂
• Molecular Weight: 233.22206
• Mol File: 63905-10-2.mol
• Article Data: 3

Chemical Properties

• Boiling Point: 339.9°C at 760 mmHg
• Flash Point: 150.6°C
• Appearance: /
• Density: 1.197g/cm³
• Vapor Pressure: 0.000176mmHg at 25°C
• Refractive Index: 1.53
• CAS DataBase Reference: 1,3-BIS(2-CHLOROETHYLTHIO)-N-PROPANE(CAS DataBase Reference)
• NIST Chemistry Reference: 1,3-BIS(2-CHLOROETHYLTHIO)-N-PROPANE(63905-10-2)
• EPA Substance Registry System: 1,3-BIS(2-CHLOROETHYLTHIO)-N-PROPANE(63905-10-2)

Safety Data

• Hazardous Substances Data: 63905-10-2(Hazardous Substances Data)

Usage

General Description

1,3-Bis(2-chloroethylthio)-N-propane is a chemical compound that belongs to the family of organosulfur compounds. It is used as a chemical intermediate and a crosslinking agent in the synthesis of polymers and rubber. 1,3-BIS(2-CHLOROETHYLTHIO)-N-PROPANE is also known for its use in the production of pharmaceuticals, particularly in the treatment of cancer. It is a colorless to pale yellow liquid with a slightly unpleasant odor, and it is soluble in organic solvents. Additionally, it is classified as a hazardous substance and must be handled with caution due to its potential health effects, including irritation to the respiratory system and skin, as well as being a possible carcinogen.

InChI:InChI=1/C7H14Cl2S2/c8-2-6-10-4-1-5-11-7-3-9/h1-7H2

Upstream product

• 16260-48-3 3,7-dithianonane-1,9-diol 

Downstream Products

• 136789-32-7 3-oxo-1,5,8,12-tetrathiacyclotetradecane 
• 5849-16-1 1,3-bis(vinylthio)-n-propane 
• 88458-56-4 3,6,10,13-tetrathiapentadecane-1,15-diol 
• 129034-91-9 6,6-dimethyl-1,4,8,11-tetrathiocyclotetradecane 

Relevant articles and documents

Hydrolysis of sesquimustards

The hydrolysis of the sesquimustards 1,2-bis(2-chloroethylthio)ethane (QN2) and 1,3-bis(2-chloroethylthio) propane (QN3) has been studied by 1H and 13C nuclear magnetic resonance spectroscopy. For both sesquimustards, stable cyclic sulfonium ions were observed in hydrolysis experiments in a 1 : 1 mixture of [D6]acetone and D2O. The cyclic sulfonium ions, which persist in the aqueous solution for up to a week, are likely to retain some toxicity and could possibly be used as markers for sesquimustards in the analysis of mustard-contaminated soil for chemical weapons treaty verification. The formation of a macrocyclic oxadithiaether was also demonstrated for QN2 but not QN3.

Mass spectral studies on vinylic degradation products of sulfur mustards under gas chromatography/mass spectrometry conditions

Sulfur mustards are a class of vesicant chemical warfare agents that rapidly degrade in environmental samples. The most feasible degradation products of sulfur mustards are chloroethyl vinylic compounds and divinylic compounds, which are formed by the elimination of one and two HCl molecules from sulfur mustards, respectively. The detection and characterization of these degradation products in environmental samples are an important proof for the verifcation of sulfur mustard usage. In this study, we synthesized a set of sulfur mustard degradation products, i.e., divinylic compounds (1-7) and chloroethyl vinylic compounds (8-14), and characterized using gas chromatography/mass spectrometry (GC/MS) under electron ionization (EI) and chemical ionization (CI) (methane) conditions. The EI mass spectra of the studied compounds mainly included the fragment ions that resulted from homolytic cleavages with or without hydrogen migrations. The divinylic compounds (1-7) showed [M - SH]+ ions, whereas the chloroethylvinyl compounds (8-14) showed [M - Cl]+ and [M - CH2CH2Cl]+ ions. Methane/CI mass spectra showed [M + H]+ ions and provided molecular weight information. The GC retention index (RI) values were also calculated for the studied compounds. The EI and CI mass spectral data together with RI values are extremely useful for off-site analysis for the verifcation of the chemical weapons convention and also to participate in offcial Organization for the Prohibition of Chemical Weapons profciency tests.