85539-83-9

Basic information

• Product Name: P-XSC
• Synonyms: P-XSC;P-XYLENESELENOCYANATE;1,4-PHENYLENEBIS(METHYLENE)SELENOCYANATE;phenylenebis(methylene)selenocyanate;selenocyanicacid,1,4-phenylenebis(methylene)ester;Brn 3283843;Ccris 6548;p-Xyleneselenocyanate (1,4-Phenylenebis(methylene)selenocyanate)
• CAS NO: 85539-83-9
• Molecular Formula: C₁₀H₈N₂Se₂
• Molecular Weight: 314.1
• Mol File: 85539-83-9.mol
• Article Data: 7

Chemical Properties

• Boiling Point: 430.2 °C at 760 mmHg
• Flash Point: 214 °C
• Appearance: /
• Density: g/cm³
• Vapor Pressure: 1.32E-07mmHg at 25°C
• CAS DataBase Reference: P-XSC(CAS DataBase Reference)
• NIST Chemistry Reference: P-XSC(85539-83-9)
• EPA Substance Registry System: P-XSC(85539-83-9)

Safety Data

• Hazardous Substances Data: 85539-83-9(Hazardous Substances Data)

Usage

Uses

p-Xyleneselenocyanate is a synthetic organoselenium chemopreventive agent.

InChI:InChI=1/C10H8N2Se2/c11-7-13-5-9-1-2-10(4-3-9)6-14-8-12/h1-4H,5-6H2

Upstream product

• 623-24-5 1,4-bis(bromomethyl)benzene 
• 3425-46-5 potassium selenocyanate 

Downstream Products

• 1171874-32-0 1,4-bis{[(trimethylsilyl)ethynylselenyl]methyl}benzene 
• 116072-83-4 C₂₀H₁₈Se₂ 

Relevant articles and documents

Halide ion recognition: Via chalcogen bonding in the solid state and in solution. Directionality and linearity

Group 16 chalcogen atoms may exhibit Lewis acidic σ-holes which are able to form attractive supramolecular interactions with Lewis bases via chalcogen bonds (ChB). Interest in ChB is increasing rapidly; however, the potential for anion binding has not been fully explored. Herein we report on the application of chemically robust and stable benzylic selenocynates (1 and 2) for halide ion recognition in the solid state and in solution. Single crystal X-ray structural analysis of various cocrystals reveals structurally important Se?X- (X = Cl, Br, I) chalcogen bonds. Changes in the 13C and 77Se chemical shifts via NMR spectroscopy show how halide ion recognition influences the local electronic environment of the selenium atoms in solution. Deviations of the interaction from the extension of the C-Se covalent bond are quantified and assessed with the aid of computational chemistry.

Direct investigation of chalcogen bonds by multinuclear solid-state magnetic resonance and vibrational spectroscopy

We report a multifaceted experimental and computational study of three self-complementary chalcogen-bond donors as well as a series of seven chalcogen bonded cocrystals. Bis(selenocyanatomethyl)benzene derivatives were cocrystallized with various halide s

Organic selenocyanates as strong and directional chalcogen bond donors for crystal engineering

Organic bis(selenocyanate) derivatives act as powerful chalcogen bond donors for the elaboration of 1D extended structures upon co-crystallization with 4,4′-bipyridine as a ditopic chalcogen bond acceptor.