Di-2-Pyridyl Thionocarbonate

Base Information

• Chemical Name: Di-2-Pyridyl Thionocarbonate
• CAS No.: 96989-50-3
• Molecular Formula: C11H8 N2 O2 S
• Molecular Weight: 232.263
• Hs Code.: 29333990
• European Community (EC) Number: 628-173-3
• DSSTox Substance ID: DTXSID10352128
• Nikkaji Number: J987.935H
• Wikidata: Q72469506
• Mol file: 96989-50-3.mol

Synonyms:96989-50-3;Di-2-Pyridyl Thionocarbonate;O,O-di(pyridin-2-yl) carbonothioate;dipyridin-2-yloxymethanethione;Di(2-pyridyl) thionocarbonate;o,o-dipyridin-2-yl carbonothioate;Carbonothioic acid, O,O-di-2-pyridinyl ester;BIS(PYRIDIN-2-YLOXY)METHANETHIONE;O,O'-Di-2-pyridyl Thiocarbonate;di(2-pyridyloxy)methane-1-thione;O,O-dipyridin-2-yl thiocarbonate;di-2-pyridyl thiocarbonate;di (2-pyridyl)thiocarbonate;SCHEMBL435144;bis(2-pyridyloxy)methanethione;bis(2-pyridinyloxy)methanethione;DTXSID10352128;IKYOVSVBLHGFMA-UHFFFAOYSA-N;O,O-di-2-pyridinyl thiocarbonate;o,o-di(2-pyridinyl) thiocarbonate;BCP26614;MFCD00074870;Di(2-pyridyl) thionocarbonate, 98%;AKOS015898545;AS-44159;thiocarbonic acid O,O-bis(2-pyridyl)ester;Thiocarbonic Acid O,O'-Di-2-pyridyl Ester;thiocarbonic acid O,O-bis(2-pyridyl) ester;thiocarbonic acid O,O-dipyridin-2-yl ester;CS-0128326;FT-0642335;T1906;EN300-216362;A845666

Chemical Property of Di-2-Pyridyl Thionocarbonate

Chemical Property:

• Appearance/Colour: Yellow to brown crystalline powder
• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 94-98 °C(lit.)
• Boiling Point: 358.7°Cat760mmHg
• PKA: 0.11±0.12(Predicted)
• Flash Point: 170.7°C
• PSA: 76.33000
• Density: 1.34g/cm³
• LogP: 2.21930
• Storage Temp.: −20°C
• Water Solubility.: Soluble in water 9280 g/L).
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 232.03064868
• Heavy Atom Count: 16
• Complexity: 216

Purity/Quality:

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

Di(2-pyridyl) thionocarbonate ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC=NC(=C1)OC(=S)OC2=CC=CC=N2
• Uses: Di-2-pyridyl thionocarbonate is used in the synthesis of 10-des(carbamoyloxy)-10-isothiocyanatoporfiromycin. It is also used as a substitute of thiophosgene, in the preparation of isothiocyanate.

Technology Process of Di-2-Pyridyl Thionocarbonate

There total 3 articles about Di-2-Pyridyl Thionocarbonate 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: 85.0%

2-hydroxypyridin (142-08-5) + thiophosgene (463-71-8) → di-2-pyridyl thionocarbonate (96989-50-3)

Guidance literature:

With triethylamine; In dichloromethane; Ambient temperature;

DOI:10.1016/S0040-4039(00)98578-2

Reference yield:

3-n-butyl-1-phenylthiourea (6336-01-2) → di-2-pyridyl thionocarbonate (96989-50-3)

Guidance literature:

Multi-step reaction with 2 steps

1: di-2-pyridyl thionocarbonate / DMAP / acetonitrile / 1 h / Ambient temperature

2: 85 percent / triethylamine / CH₂Cl₂ / Ambient temperature

With di-2-pyridyl thionocarbonate; triethylamine; dmap; In dichloromethane; acetonitrile;

DOI:10.1016/S0040-4039(00)98578-2

Reference yield:

→ di-2-pyridyl thionocarbonate (96989-50-3)

Guidance literature:

upstream raw materials:

2-hydroxypyridin

thiophosgene

3-n-butyl-1-phenylthiourea

Downstream raw materials:

2-hydroxypyridin

sec-butyl isothiocyanate

isothiocyanatocyclohexane

p-nitrophenyl isothiocyanate

Refernces

• 1、 -. "Terminally-branched polymeric linkers containing extension moieties and polymeric conjugates containing the same". . . Retrieved 2008/06/13.
• 2、 Kim, Sunggak,Yi, Kyu Yang. "DI-2-PYRIDYL THIONOCARBONATE. A NEW REAGENT FOR THE PREPARATION OF ISOTHIOCYANATES AND CARBODIIMIDES.". . p. 1661 - 1664. Retrieved 2007/10/02.