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557099

Sigma-Aldrich

3-Methoxybenzyl isocyanate

97%

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About This Item

Linear Formula:
CH3OC6H4CH2NCO
CAS Number:
57198-56-8
Molecular Weight:
163.17
MDL number:
MFCD03427184
UNSPSC Code:
12352100
PubChem Substance ID:
24879185
NACRES:
NA.22

assay

97%

refractive index

n20/D 1.5320 (lit.)

density

1.136 g/mL at 25 °C (lit.)

storage temp.

2-8°C

SMILES string

COc1cccc(CN=C=O)c1

InChI

1S/C9H9NO2/c1-12-9-4-2-3-8(5-9)6-10-7-11/h2-5H,6H2,1H3

InChI key

QWGAJMDRYUIPIT-UHFFFAOYSA-N

General description

3-Methoxybenzyl isocyanate (3MBITC) is the degradation product of glucolimnanthin, a glucosinolate found in meadowfoam (Limnanthes alba) seed oil.

Application

3-Methoxybenzyl isocyanate may be used to synthesize the following thiourea derivatives:
  • 1-(3-methoxybenzyl)-3-dodecyl thiourea
  • 1-(3-methoxybenzyl)-3-octyl thiourea
  • 1,3-di(3-methoxybenzyl) thiourea
  • 1-(3-methoxybenzyl)-3-octadecyl thiourea

Caution

Refrigerate

signalword

Danger

Hazard Classifications

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

target_organs

Respiratory system

Storage Class

3 - Flammable liquids

wgk_germany

WGK 3

flash_point_f

80.1 °F - closed cup

flash_point_c

26.7 °C - closed cup

ppe

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

Certificates of Analysis (COA)

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1, 3-di (3-Methoxybenzyl) thiourea and related lipid antioxidants.
Abbott TP, et al.
Industrial Crops and Products, 16(1), 43-57 (2002)

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