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Safety Information

441236

Sigma-Aldrich

Ethyl 2-(ethoxymethylene)-4,4,4-trifluoro-3-oxobutyrate,mixture of cis and trans

96%

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About This Item

Linear Formula:
CF3COC(=CHOC2H5)CO2C2H5
CAS Number:
571-55-1
Molecular Weight:
240.18
MDL number:
MFCD02677683
UNSPSC Code:
12352100
PubChem Substance ID:
24867645
NACRES:
NA.22

Quality Level

100

Assay

96%

form

liquid

refractive index

n20/D 1.429 (lit.)

bp

80-82 °C/1 mmHg (lit.)

density

1.235 g/mL at 25 °C (lit.)

storage temp.

2-8°C

SMILES string

CCO\C=C(\C(=O)OCC)C(=O)C(F)(F)F

InChI

1S/C9H11F3O4/c1-3-15-5-6(8(14)16-4-2)7(13)9(10,11)12/h5H,3-4H2,1-2H3/b6-5+

InChI key

XNGGOXOLHQANRB-AATRIKPKSA-N

General description

Ethyl 2-(ethoxymethylene)-4,4,4-trifluoro-3-oxobutyrate has been reported to participate in the microwave-assisted synthesis of ethyl 1-[4-(2,3,3-trichloroacrylamido)phenyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate.

Application

Ethyl 2-(ethoxymethylene)-4,4,4-trifluoro-3-oxobutyrate may be employed as a starting reagent for the synthesis of 1-methyl-3-trifluoromethyl-1H-pyrazole-4- carboxylic acid.

Storage Class Code

10 - Combustible liquids

WGK

WGK 3

Flash Point(F)

219.2 °F - closed cup

Flash Point(C)

104.00 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Listings

Regulatory Listings are mainly provided for chemical products. Only limited information can be provided here for non-chemical products. No entry means none of the components are listed. It is the user’s obligation to ensure the safe and legal use of the product.

FSL

Group 4: Flammable liquids
Type 3 petroleums
Hazardous rank III
Water insoluble liquid

JAN Code

441236-VAR:
441236-BULK:
441236-10G:
441236-1G:

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Certificates of Analysis (COA)

Lot/Batch Number
MKBT6173V
MKBQ7502V
MKBN4945V
04813CJ
09401EH

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L Sansebastiano et al.
Farmaco (Societa chimica italiana : 1989), 48(3), 335-355 (1993-03-01)
The synthesis of ethyl or methyl 4-substituted or unsubstituted 2-methylthio-5-pyrimidinecarboxylates 3 a-i and 8 o mainly by reaction of ethyl or methyl 2-dimethylaminomethylene-3-oxoalkanoates with 2-methylisothiourea is described. Also some ethyl 2-substituted (NH2, CH3, C6H5) 4-trifluoromethyl-5-pyrimidinecarboxylates were prepared. Some of the
P J Sanfilippo et al.
Journal of medicinal chemistry, 38(1), 34-41 (1995-01-06)
The synthesis and biological activity of novel thiazole-based heterocycles as inhibitors of thrombin-induced human platelet aggregation are described. Further evaluation of selected compounds show they inhibit platelet aggregation as stimulated by a variety of agonists. The more active compounds also
R D Franz
AAPS pharmSci, 3(2), E10-E10 (2001-12-14)
The changes in the physiochemical properties accompanying the substitution of a phosphonic acid group for a carboxylic acid group on various heterocyclic platforms was determined. A series of low molecular weight heterocyclic carboxylic and phosphonic acids was prepared, and the
L Mosti et al.
Farmaco (Societa chimica italiana : 1989), 47(4), 427-437 (1992-04-01)
The synthesis of ethyl or methyl esters of 5-cyano-1,6-dihydro-6-oxo-3- pyridinecarboxylic acids carrying as 2-substituent a polar group such as CO2C2H5, (CH2)2CO2CH3, (CH2)3CO2C2H5, CH2OCH3, or CF3 group is described. Also 2-[5-cyano-1,6-dihydro-2-(1,1-dimethylethyl)-6-oxo-3-pyridyl]-2- oxoacetic acid and 2,5,6,8-tetrahydro-2,5-dioxo-1H-thiopyrano[3,4-b]pyridine-3-carbon itrile were prepared. Nearly all the
European Journal of Medicinal Chemistry, 28, 853-853 (1993)
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