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MilliporeSigma

238627

Ethyl isocyanatoacetate

95%

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About This Item

Linear Formula:
OCNCH2COOCH2CH3
CAS Number:
2949-22-6
Molecular Weight:
129.11
UNSPSC Code:
12352100
NACRES:
NA.22
PubChem Substance ID:
24854337
EC Number:
220-967-4
Beilstein/REAXYS Number:
970503
MDL number:
MFCD00002040
Assay:
95%
Form:
liquid

Key Documents

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InChI key

DUVOZUPPHBRJJO-UHFFFAOYSA-N

InChI

1S/C5H7NO3/c1-2-9-5(8)3-6-4-7/h2-3H2,1H3

SMILES string

CCOC(=O)CN=C=O

assay

95%

form

liquid

impurities

<5% N-(chloroformyl)glycine ethyl ester

refractive index

n20/D 1.422 (lit.)

bp

67-68 °C/11 mmHg (lit.)

density

1.151 g/mL at 25 °C (lit.)

functional group

amine, ester, isocyanate

Quality Level

200

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This Item
58825E33203167118
Ethyl isocyanatoacetate 95%

Sigma-Aldrich

238627

Ethyl isocyanatoacetate

tert-Butyl isocyanoacetate technical, &#8805;95% (GC)

Sigma-Aldrich

58825

tert-Butyl isocyanoacetate

Ethyl isobutyrylacetate 95%

Sigma-Aldrich

E33203

Ethyl isobutyrylacetate

Ethyl 4-bromobutyrate 95%

Sigma-Aldrich

167118

Ethyl 4-bromobutyrate

assay

95%

assay

≥95% (GC)

assay

95%

assay

95%

Quality Level

200

Quality Level

100

Quality Level

200

Quality Level

200

form

liquid

form

-

form

liquid

form

liquid

density

1.151 g/mL at 25 °C (lit.)

density

0.97 g/mL at 20 °C (lit.)

density

0.98 g/mL at 25 °C (lit.)

density

1.363 g/mL at 25 °C (lit.)

bp

67-68 °C/11 mmHg (lit.)

bp

50 °C/0.1 mmHg (lit.)

bp

173 °C (lit.)

bp

80-82 °C/10 mmHg (lit.)

refractive index

n20/D 1.422 (lit.)

refractive index

n20/D 1.422

refractive index

n20/D 1.425 (lit.)

refractive index

n20/D 1.456 (lit.)

Application

Ethyl isocyanatoacetate has been used in the preparation of:
  • 6-(carboxymethylureido)-(±)-nicotine (CMUNic), nicotine immunogen[1]
  • ethyl 8-carbamoyl-4-oxo-3,4-dihydroimidazo[5,1-d]-1,2,3,5-tetrazin-3-ylacetate[2]
  • imidazo[1,2-c]-quinazoline-2,5-(3H,6H)dione[3]

pictograms

Health hazardExclamation mark
GHS08,GHS07

signalword

Danger

Hazard Classifications

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

10 - Combustible liquids

wgk

WGK 3

flash_point_f

161.6 °F - closed cup

flash_point_c

72 °C - closed cup

ppe

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

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Certificates of Analysis (COA)

Lot/Batch Number
MKCS5709
MKCR4472
MKCS0074
MKCS1094
MKCQ6269

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A Facile Synthesis of Imidazo [1, 2-c] quinazoline-2, 5-(3H, 6H) dione.
Papadopoulos EP.
Journal of Heterocyclic Chemistry, 18(3), 515-518 (1981)
Antitumour imidazotetrazines. Part 33. New syntheses of the antitumour drug temozolomide using 'masked'methyl isocyanates.
Malcolm FG.
Journal of the Chemical Society. Perkin Transactions 1, 21, 2783-2787 (1995)
Y Hieda et al.
The Journal of pharmacology and experimental therapeutics, 283(3), 1076-1081 (1998-02-12)
The ability of active immunization to alter nicotine distribution was studied in rats. Animals were immunized with 6-(carboxymethylureido)-(+/-)-nicotine (CMUNic) linked to keyhole limpet hemocyanin (KLH). Antibody titers determined by ELISA, using CMUNic coupled to albumin as the coating antigen, were

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