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Merck
CN

196126

Ethoxycarbonyl isothiocyanate

98%

Synonym(s):

Ethyl isothiocyanatoformate

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About This Item

Linear Formula:
SCNCOOCH2CH3
CAS Number:
16182-04-0
Molecular Weight:
131.15
Beilstein:
606091
EC Number:
240-318-9
MDL number:
MFCD00004814
UNSPSC Code:
12352100
PubChem Substance ID:
24851737
NACRES:
NA.22

Key Documents

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Quality Level

100

Assay

98%

form

liquid

refractive index

n20/D 1.500 (lit.)

bp

56 °C/18 mmHg (lit.)

density

1.112 g/mL at 25 °C (lit.)

functional group

amine
isothiocyanate

storage temp.

2-8°C

SMILES string

CCOC(=O)N=C=S

InChI

1S/C4H5NO2S/c1-2-7-4(6)5-3-8/h2H2,1H3

InChI key

BDTDECDAHYOJRO-UHFFFAOYSA-N

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General description

Ethoxycarbonyl isothiocyanate reacts with 2-amino-tetrahydrobenzo[b]thiophene derivatives to yield tetrahydrobenzo[b]thiophen-2-thiourea derivatives.

Application

Ethoxycarbonyl isothiocyanate has been used in the synthesis of:
  • pyrazolo[1,5-a][1,3,5]triazine derivatives, potential inhibitors of protein kinase CK2
  • fused thiophene derivatives, having antibacterial and antifungal activities
  • 4-thiouracil derivatives
  • thiocarbamides from stannylarenes
  • 1,3,5-triazin-2-one-4-thiones from 2-amino-2-oxazolines
  • N-acylthioureas from aminodeoxy sugars

Signal Word

Danger

Hazard Classifications

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

Target Organs

Respiratory system

Storage Class Code

3 - Flammable liquids

WGK

WGK 3

Flash Point(F)

122.0 °F - closed cup

Flash Point(C)

50 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Information

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Certificates of Analysis (COA)

Lot/Batch Number
MKCQ8370
MKCP2852
MKCF7561
MKBS5133V
MKBP7063V

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Tetrahedron, 50, 3273-3273 (1994)
The Reaction of 2-Aminocyclohexeno [b] thiophene Derivatives with Ethoxycarbonyl isothiocyanate: Synthesis of Fused Thiophene Derivatives with Antibacterial and Antifungal Activities.
Wardakhan WW, et al.
Acta Chimica Slovenica, 54(2), 229-241 (2007)
A new synthesis of 4-thiouracils.
Lamon RW.
Journal of Heterocyclic Chemistry, 5, 837-844 (1968)
Heterocycles, 36, 2465-2465 (1993)
Zhe Nie et al.
Bioorganic & medicinal chemistry letters, 17(15), 4191-4195 (2007-06-02)
The structure-based design, synthesis, and anticancer activity of novel inhibitors of protein kinase CK2 are described. Using pyrazolo[1,5-a][1,3,5]triazine as the core scaffold, a structure-guided series of modifications provided pM inhibitors with microM-level cytotoxic activity in cell-based assays with prostate and
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