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245607

Sigma-Aldrich

3,4-Dichlorophenyl isocyanate

97%

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About This Item

Linear Formula:
Cl2C6H3NCO
CAS Number:
102-36-3
Molecular Weight:
188.01
Beilstein:
608325
EC Number:
203-026-2
MDL number:
MFCD00002017
UNSPSC Code:
12352100
PubChem Substance ID:
24854744
NACRES:
NA.22

vapor pressure

0.2 mmHg ( 20 °C)

Assay

97%

form

solid

bp

118-120 °C/18 mmHg (lit.)

mp

41-43 °C (lit.)

SMILES string

Clc1ccc(cc1Cl)N=C=O

InChI

1S/C7H3Cl2NO/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H

InChI key

MFUVCHZWGSJKEQ-UHFFFAOYSA-N

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Application

3,4-Dichlorophenyl isocyanate was used in the synthesis of 1,5-disubstituted-2-thiobiuret derivatives via reaction with thioureido-containing aromatic/heterocyclic sulfonamides.

Signal Word

Danger

Hazard Classifications

Acute Tox. 2 Inhalation - Acute Tox. 3 Oral - Aquatic Acute 1 - Aquatic Chronic 1 - Eye Dam. 1 - Resp. Sens. 1 - Skin Sens. 1A - STOT SE 3

Target Organs

Respiratory system

Storage Class Code

6.1A - Combustible acute toxic Cat. 1 and 2 / very toxic hazardous materials

WGK

WGK 3

Flash Point(F)

253.4 °F - closed cup

Flash Point(C)

123 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Certificates of Analysis (COA)

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Carbonic anhydrase inhibitors-Part 49: Synthesis of substituted ureido and thioureido derivatives of aromatic/heterocyclic sulfonamides with increased affinities for isozyme I.
Supuran CT, et al.
European Journal of Medicinal Chemistry, 33(2), 83-93 (1998)
Neepa Choksi et al.
Cutaneous and ocular toxicology, 39(3), 180-192 (2020-06-27)
OptiSafe is an in chemico test method that identifies potential eye irritants based on macromolecular damage following test chemical exposure. The OptiSafe protocol includes a prescreen assessment that identifies test chemicals that are outside the applicability domain of the test

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