375039

Sigma-Aldrich

4-Isocyanatobenzoyl chloride

98%

Linear Formula:
OCNC6H4COCl
CAS Number:
Molecular Weight:
181.58
MDL number:
PubChem Substance ID:

Quality Level

assay

98%

bp

54-55 °C/0.07 mmHg (lit.)

mp

36-38 °C (lit.)

density

1.317 g/mL at 25 °C (lit.)

SMILES string

ClC(=O)c1ccc(cc1)N=C=O

InChI

1S/C8H4ClNO2/c9-8(12)6-1-3-7(4-2-6)10-5-11/h1-4H

InChI key

JZXYEMZTQVSTJC-UHFFFAOYSA-N

Related Categories

General description

4-Isocyanatobenzoyl chloride is an aromatic isocyanatocarboxylic acid chloride.

Application

4-Isocyanatobenzoyl chloride may be used:
  • as starting reagent in the isomeric isocyanatobenzoic acid isocyanatophenyl esters
  • in the synthesis of novel triaromatic diisocyanates based on para-linked ester mesogens (1,4-phenylene dibenzoate, diphenyl terephthalate, diphenyl trans-1,4-cyclohexanedicarboxylate and trans-dicyclohexyltrans-1,4-cyclohexanedicarboxylate)
  • in the synthesis of a dual-functional building intermediate, 4-(3,3-diethyl-2,4-dioxoazetidin-1-yl)benzoyl chloride (DEDA-BC)

Packaging

5 g in glass bottle

Pictograms

CorrosionExclamation mark

Signal Word

Danger

Precautionary Statements

Personal Protective Equipment

dust mask type N95 (US),Eyeshields,Gloves

RIDADR

UN 3261 8 / PGII

WGK Germany

3

Flash Point(F)

235.4 °F

Flash Point(C)

113 °C

Polymers from multifunctional isocyanates, 3. Synthesis and polyaddition reactions of (liquid-crystalline) fully aromatic diisocyanatoesters.
Mormann W and Brahm M.
Makromol. Chem., 190(3), 631-642 (1989)
Polymers from multifunctional isocyanates: 7. Synthesis and phase behaviour of liquid-crystalline triad ester-group-containing diisocyanates.
Mormann W and Brahm M.
Polymer, 34(1), 187-194 (1993)
Preparation of supramolecular extenders with precise chain lengths via iterative synthesis and their applications in polyurethane elastomers.
Kuo M-C, et al.
Macromolecules, 45(13), 5358-5370 (2012)

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