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Sigma-Aldrich

5-Chloro-2-methylphenyl isocyanate

98%

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About This Item

Linear Formula:
ClC6H3(CH3)NCO
CAS Number:
40411-27-6
Molecular Weight:
167.59
MDL number:
MFCD00019913
UNSPSC Code:
12352100
PubChem Substance ID:
24871484
NACRES:
NA.22

Assay

98%

refractive index

n20/D 1.556 (lit.)

bp

115 °C/5 mmHg (lit.)

density

1.226 g/mL at 25 °C (lit.)

storage temp.

2-8°C

SMILES string

Cc1ccc(Cl)cc1N=C=O

InChI

1S/C8H6ClNO/c1-6-2-3-7(9)4-8(6)10-5-11/h2-4H,1H3

InChI key

XEMUTFNBAICJEO-UHFFFAOYSA-N

General description

5-Chloro-2-methylphenyl isocyanate, also known as 4-chloro-2-isocyanato-1-methylbenzene, is an organic building block containing an isocyanate group. Its Raman spectra, infrared spectra, ab initio and density functional theory (DFT) calculations have been reported.

Application

5-Chloro-2-methylphenyl isocyanate may be used in the synthesis of:
  • N-(5-chloro-2-methyphenyl)-N′-(1-methylethyl)-thiourea
  • N-(5-chloro-2-methyphenyl)-N′-(1-methylethyl)-urea
  • 5-chloro-2-methylphenylcarbamoylated cyclodextrin (CD) chiral stationary phase (CSP)

Pictograms

Health hazardExclamation mark
GHS08,GHS07

Signal Word

Danger

Hazard Classifications

Acute Tox. 4 Dermal - Acute Tox. 4 Inhalation - Acute Tox. 4 Oral - Eye Irrit. 2 - Resp. Sens. 1 - Skin Irrit. 2 - Skin Sens. 1 - STOT SE 3

Target Organs

Respiratory system

Storage Class Code

6.1C - Combustible acute toxic Cat.3 / toxic compounds or compounds which causing chronic effects

WGK

WGK 3

Flash Point(F)

No data available

Flash Point(C)

No data available

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Certificates of Analysis (COA)

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Yuzhou Lin et al.
Journal of chromatography. A, 1406, 342-346 (2015-07-04)
In this work, two cyclodextrin (CD) chiral stationary phases (CSPs) have been developed by clicking per-4-chloro-3-methylphenylcarbamoylated mono-6(A)-azido-β-CD (CSP1) and per-5-chloro-2-methylphenylcarbamoylated mono-6(A)-azido-β-CD (CSP2) onto alkynylated silica support. The enantioslectivies of the as-obtained new CSPs have been evaluated using 29 model racemates
Thomas J F Nieland et al.
Journal of lipid research, 48(8), 1832-1845 (2007-05-30)
Treatment of atherosclerotic disease often focuses on reducing plasma LDL-cholesterol or increasing plasma HDL-cholesterol. We examined in vitro the effects on HDL receptor [scavenger receptor class B type I (SR-BI)] activity of three classes of clinical and experimental plasma HDL-cholesterol-elevating
The vibrational spectra, assignments and ab initio/DFT analysis for 3-chloro, 4-chloro and 5-chloro-2-methylphenyl isocyanates.
Doddamani SB, et al.
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy, 67(1), 150-159 (2007)

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