Catalog Number
ACMA00016994
Product Name
Isocyanic acid 3,4-dichlorophenyl ester
Description
Isocyanic acid, 3,4-dichlorophenyl ester is a white to yellow solid. Used as a chemical intermediate and in organic synthesis. (EPA, 1998)
IUPAC Name
1,2-dichloro-4-isocyanatobenzene
Molecular Weight
188.01g/mol
Molecular Formula
C7H3Cl2NO
Canonical SMILES
C1=CC(=C(C=C1N=C=O)Cl)Cl
InChI
InChI=1S/C7H3Cl2NO/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H
InChI Key
MFUVCHZWGSJKEQ-UHFFFAOYSA-N
Boiling Point
244 °F at 18 mm Hg (EPA, 1998)
Melting Point
113 °F (EPA, 1998);43.0 °C;43 °C
Application
The purpose of Isocyanic acid 3,4-dichlorophenyl ester is integral to its role in chemical synthesis, particularly in the production of specialized compounds. It is a combustible, crystalline solid ranging from white to yellow in color, with a flash point generally around 113℃. Notable for its use in the synthesis of 1,5-disubstituted-2-thiobiuret derivatives, it reacts with thioureido-containing aromatic or heterocyclic sulfonamides, showcasing its utility in complex chemical reactions. With a molecular weight of 188.01 and a boiling point of 243℃, it remains insoluble but potentially reactive in water, emphasizing the need for careful handling in laboratory and industrial settings. Its unique chemical properties underline its importance in the formation of complex molecular structures.
Color/Form
White to yellow crystals
Covalently-Bonded Unit Count
1
Exact Mass
186.959169g/mol
Log P
log Kow = 3.88 (est)
Monoisotopic Mass
186.959169g/mol
Other Experimental
BP: 113 at 9.75 mm Hg;VP: 5.6X10-1 mm Hg at 43 °C;Liquid Molar Volume = 0.1339 cu m/kmol;Henry's Law constant = 1.28X10-4 atm-cu m/mol at 25 °C (est);Hydroxyl radical reaction rate constant = 4.39X10-13 cu cm/molec-sec at 25 °C (est)
Vapor Pressure
8.0X10-2 mm Hg at 25 °C (extrapolated)
Viscosity
2X10-3 Pa.s at melting point