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Sigma-Aldrich

3-Chloro-2-methylphenyl isocyanate

98%

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About This Item

Linear Formula:
ClC6H3(CH3)NCO
CAS Number:
40397-90-8
Molecular Weight:
167.59
MDL number:
MFCD00037036
UNSPSC Code:
12352100
PubChem Substance ID:
24871482

assay

98%

refractive index

n20/D 1.56 (lit.)

bp

95 °C/9 mmHg (lit.)

density

1.247 g/mL at 25 °C (lit.)

storage temp.

2-8°C

SMILES string

Cc1c(Cl)cccc1N=C=O

InChI

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

InChI key

NGQMCUWZGVMILT-UHFFFAOYSA-N

General description

3-Chloro-2-methylphenyl isocyanate, also known as 1-chloro-3-isocyanato-2-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.[1]

Application

3-Chloro-2-methylphenyl isocyanate may be used in the preparation of 4-(3-chloro-2-methylphenyl)-1-(8-chloro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)semicarbazide.[2]

pictograms

Health hazardExclamation mark
GHS08,GHS07

signalword

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

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

wgk_germany

WGK 3

flash_point_f

230.0 °F - closed cup

flash_point_c

110 °C - closed cup

ppe

Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter

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Certificates of Analysis (COA)

Lot/Batch Number
08424DI
08411LO
12504LR
03816CI

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Microwave-assisted synthesis of novel 8-chloro-[1,2,4]triazolo[4,3-a]pyridine
derivatives.
Zhang LG, et al.
Turkish Journal of Chemistry, 39, 867-873 (2015)
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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