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Merck
CN

252336

2,6-Dimethylphenyl isocyanate

99%

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About This Item

Linear Formula:
(CH3)2C6H3NCO
CAS Number:
28556-81-2
Molecular Weight:
147.17
NACRES:
NA.22
PubChem Substance ID:
24855201
UNSPSC Code:
12352100
MDL number:
MFCD00002012

Key Documents

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Product Name

2,6-Dimethylphenyl isocyanate, 99%

InChI

1S/C9H9NO/c1-7-4-3-5-8(2)9(7)10-6-11/h3-5H,1-2H3

SMILES string

Cc1cccc(C)c1N=C=O

InChI key

YQLRKXVEALTVCZ-UHFFFAOYSA-N

assay

99%

form

liquid

refractive index

n20/D 1.5356 (lit.)

bp

87-89 °C/12 mmHg (lit.)

density

1.057 g/mL at 25 °C (lit.)

functional group

isocyanate

storage temp.

2-8°C

Quality Level

100

Related Categories

Application

2,6-Dimethylphenyl isocyanate has been used in the preparation of:
  • derivatized β-cyclodextrins, used as chiral stationary phase in normal-phase liquid chromatography
  • tris( 2,6-dimethylphenylimido)methylrhenium (VII)
  • 1-(2-isopropylphenyl)-3-(2,6-dimethylphenyl)urea

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

WGK 3

flash_point_f

188.6 °F - closed cup

flash_point_c

87 °C - closed cup

ppe

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

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Certificates of Analysis (COA)

Lot/Batch Number
96498MJV
96498MJ
06622MO
02326BS
00506ER

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Jonathan Clayden et al.
Organic & biomolecular chemistry, 6(16), 2908-2913 (2008-08-09)
Except in the most hindered of cases, N,N'-diaryl N,N'-dimethyl ureas adopt a conformation with the two aryl rings disposed cis to one another. Variable temperature NMR studies reveal the rate at which the Ar-N bonds rotate as well as the
Selective substitution of an imido ligand in alkyl-and aryl-imido rhenium (VII) complexes; crystal structures of (2, 6-dimethylphenyl) ammonium trichlorobis (2, 6-dimethylphenyl-imido) methylrhenate (VII) and bis (2, 6-dimethylphenylimido) methylbis (neopentyl) rhenium (VII).
Cook MR, et al.
J. Chem. Soc., Dalton Trans., 797-804 (1991)
Derivatized cyclodextrins for normal-phase liquid chromatographic separation of enantiomers.
Armstrong DW, et al.
Analytical Chemistry, 62(15), 1610-1615 (1990)

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