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Merck
CN

478547

2-Methoxy-5-methylphenyl isocyanate

98%

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About This Item

Linear Formula:
CH3OC6H3(CH3)NCO
CAS Number:
59741-04-7
Molecular Weight:
163.17
UNSPSC Code:
12352100
PubChem Substance ID:
24871521
MDL number:
MFCD00013869
Assay:
98%

Key Documents

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assay

98%

InChI

1S/C9H9NO2/c1-7-3-4-9(12-2)8(5-7)10-6-11/h3-5H,1-2H3

SMILES string

COc1ccc(C)cc1N=C=O

InChI key

IDOHLSFNBKNRRJ-UHFFFAOYSA-N

refractive index

n20/D 1.537 (lit.)

bp

240 °C (lit.)

mp

25-26 °C (lit.)

density

1.112 g/mL at 25 °C (lit.)

storage temp.

2-8°C

General description

2-Methoxy-5-methylphenyl isocyanate is an aryl isocyanate.

Application

2-Methoxy-5-methylphenyl isocyanate may be used in the synthesis of 9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl-2-methoxy-5-methylphenylcarbamate, a precursor to develop σ2 receptor ligands.

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

11 - Combustible Solids

wgk

WGK 3

flash_point_f

235.4 °F - closed cup

flash_point_c

113 °C - closed cup

ppe

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Information

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Certificates of Analysis (COA)

Lot/Batch Number
SHBB9375V
19425MI
02004LR
14902PS
12609HU

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Wenhua Chu et al.
Bioorganic & medicinal chemistry, 17(3), 1222-1231 (2009-01-03)
A series of N-substituted 9-azabicyclo[3.3.1]nonan-3alpha-yl phenylcarbamate analogs were synthesized. Among them, WC-26 and WC-59 were identified as the most potent sigma(2) receptor ligands (K(i)=2.58 and 0.82 nM, respectively) with high selectivity against sigma(1) (K(i) of sigma(1)/sigma(2) ratio=557 and 2087, respectively).

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