Isocyanic acid 3,4-dichlorophenyl ester - Materials / Alfa Chemistry

NAVIGATION

Isocyanic acid 3,4-dichlorophenyl ester

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Catalog Number

ACMA00016994

Product Name

Isocyanic acid 3,4-dichlorophenyl ester

Category

Polymers

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

Complexity

179

Covalently-Bonded Unit Count

EC Number

203-026-2

Exact Mass

186.959169g/mol

Formal Charge

Heavy Atom Count

Log P

log Kow = 3.88 (est)

Monoisotopic Mass

186.959169g/mol

NSC Number

76605

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)

Rotatable Bond Count

UNII

OZW0B7F1DU

UN Number

2250;2250

Vapor Pressure

8.0X10-2 mm Hg at 25 °C (extrapolated)

Viscosity

2X10-3 Pa.s at melting point

XLogP3

4.2

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