Home Other Building Blocks Ethyl 4,4,4-trifluoroacetoacetate

Ethyl 4,4,4-trifluoroacetoacetate

CAS No.:
372-31-6
Catalog Number:
AG0035YJ
Molecular Formula:
C6H7F3O3
Molecular Weight:
184.1132
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
5g
98%
In Stock USA
United States
$13
- +
25g
98%
In Stock USA
United States
$19
- +
100g
98%
In Stock USA
United States
$50
- +
500g
98%(GC)
In Stock USA
United States
$205
- +
Product Description
Catalog Number:
AG0035YJ
Chemical Name:
Ethyl 4,4,4-trifluoroacetoacetate
CAS Number:
372-31-6
Molecular Formula:
C6H7F3O3
Molecular Weight:
184.1132
MDL Number:
MFCD00000424
IUPAC Name:
ethyl 4,4,4-trifluoro-3-oxobutanoate
InChI:
InChI=1S/C6H7F3O3/c1-2-12-5(11)3-4(10)6(7,8)9/h2-3H2,1H3
InChI Key:
OCJKUQIPRNZDTK-UHFFFAOYSA-N
SMILES:
CCOC(=O)CC(=O)C(F)(F)F
EC Number:
206-750-7
NSC Number:
42739
Properties
Complexity:
185  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
184.035g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
184.114g/mol
Monoisotopic Mass:
184.035g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4  
Literature
Title Journal
Synthesis of 1-alkyl-2-(trifluoromethyl)azetidines and their regiospecific ring opening toward diverse α-(trifluoromethyl)amines via intermediate azetidinium salts. The Journal of organic chemistry 20120720
Ethyl 6-(4-fluoro-phen-yl)-4-hy-droxy-2-sulfanyl-idene-4-trifluoro-methyl-1,3-diazinane-5-carboxyl-ate. Acta crystallographica. Section E, Structure reports online 20120301
Diethyl 2,6-dihy-droxy-4-(3-nitro-phen-yl)-2,6-bis-(trifluoro-meth-yl)piperidine-3,5-dicarboxyl-ate. Acta crystallographica. Section E, Structure reports online 20120201
7-Amino-4-hy-droxy-4-trifluoro-methyl-3,4-dihydro-quinolin-2(1H)-one. Acta crystallographica. Section E, Structure reports online 20111001
Ethyl 4-hy-droxy-6-(4-hy-droxy-phen-yl)-4-trifluoro-methyl-2-sulfanyl-idene-1,3-diazinane-5-carboxyl-ate ethanol monosolvate. Acta crystallographica. Section E, Structure reports online 20110501
Biocatalytic properties of a recombinant aldo-keto reductase with broad substrate spectrum and excellent stereoselectivity. Applied microbiology and biotechnology 20110201
Ethyl 7-(2-chloro-phen-yl)-5-trifluoro-meth-yl-4,7-dihydro-1,2,4-triazolo[1,5-a]pyrimidine-6-carboxyl-ate. Acta crystallographica. Section E, Structure reports online 20101001
Ethyl 7-(4-bromo-phen-yl)-5-trifluoro-methyl-4,7-dihydro-tetra-zolo[1,5-a]pyrimidine-6-carboxyl-ate. Acta crystallographica. Section E, Structure reports online 20100901
rac-Ethyl 4-hy-droxy-6-(2-hy-droxy-phen-yl)-2-oxo-4-(trifluoro-methyl)per-hydro-pyrimidine-5-carboxyl-ate. Acta crystallographica. Section E, Structure reports online 20100701
6-(Trifluoro-meth-yl)pyrimidine-2,4(1H,3H)-dione monohydrate. Acta crystallographica. Section E, Structure reports online 20100701
Ethyl 6-[4-(dimethyl-amino)phen-yl]-4-hydr-oxy-2-oxo-4-(trifluoro-methyl)-hexa-hydro-pyrimidine-5-carboxyl-ate. Acta crystallographica. Section E, Structure reports online 20100501
2-Phenyl-5-(trifluoro-meth-yl)pyrazol-3(2H)-one. Acta crystallographica. Section E, Structure reports online 20090801
Ethyl 4-(4-nitro-phen-yl)-2-(trifluoro-meth-yl)pyrimido[1,2-a]benzimidazole-3-carboxyl-ate. Acta crystallographica. Section E, Structure reports online 20081201
3-Ethyl 5-methyl 2-hydr-oxy-6-methyl-4-(4-nitro-phen-yl)-2-trifluoro-methyl-1,2,3,4-tetra-hydro-pyridine-3,5-dicarboxyl-ate. Acta crystallographica. Section E, Structure reports online 20080901
Synthesis, crystal structure, and modelling of a new tetramer complex of europium. The journal of physical chemistry. B 20070809
Microbial synthesis of ethyl (R)-4,4,4-trifluoro-3-hydroxybutanoate by asymmetric reduction of ethyl 4,4,4-trifluoroacetoacetate in an aqueous-organic solvent biphasic system. Biotechnology journal 20070201
Rapid identification of new bacterial alcohol dehydrogenases for (R)- and (S)-enantioselective reduction of ss-ketoesters. Chemical communications (Cambridge, England) 20040921
Using model complexes to augment and advance metalloproteinase inhibitor design. Inorganic chemistry 20040517
NMR-based modification of matrix metalloproteinase inhibitors with improved bioavailability. Journal of medicinal chemistry 20021219
Properties