Ethyl 4,4,4-trifluoroacetoacetate - CAS 372-31-6

Catalog:	BB023237
Product Name:	Ethyl 4,4,4-trifluoroacetoacetate
CAS:	372-31-6
Synonyms:	ethyl 4,4,4-trifluoro-3-oxobutanoate

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Computed Properties

IUPAC Name:	ethyl 4,4,4-trifluoro-3-oxobutanoate
Description:	Ethyl 4,4,4-trifluoroacetoacetate (CAS# 372-31-6) is a useful research chemical.
Molecular Weight:	184.11
Molecular Formula:	C6H7F3O3
Canonical SMILES:	CCOC(=O)CC(=O)C(F)(F)F
InChI:	InChI=1S/C6H7F3O3/c1-2-12-5(11)3-4(10)6(7,8)9/h2-3H2,1H3
InChI Key:	OCJKUQIPRNZDTK-UHFFFAOYSA-N
Boiling Point:	131 °C (709 mmHg)
Melting Point:	-39 °C
Purity:	95 %
Density:	1.259 g/cm³
Appearance:	Clear liquid
Storage:	Flammables area
MDL:	MFCD00000424
LogP:	1.07100
Vapor Pressure:	6.0 [mmHg]

Publication Number	Title	Priority Date
CN-113336704-A	Danshensu derivative and preparation method and medical application thereof	20210611
CN-113193232-A	Electrolyte additive of high-nickel ternary cathode material	20210508
CN-113072449-A	Synthesis method of 4,4, 4-trifluoroacetylacetic acid ethyl ester	20210318
CN-112961185-A	Fluorine-containing coumarin phosphate derivative and preparation method and application thereof	20210223
CN-112778133-A	high-pH-value chrome tanning auxiliary agent containing polyfunctional group structure and preparation method and application thereof	20210107

PMID	Publication Date	Title	Journal
22721444	20120720	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
22412731	20120301	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
22347021	20120201	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
22000920	20111101	Green synthesis and antimicrobial evaluation of some new trifluoromethyl-substituted hexahydropyrimidines by grinding	European journal of medicinal chemistry
22058761	20111001	7-Amino-4-hy-droxy-4-trifluoro-methyl-3,4-dihydro-quinolin-2(1H)-one	Acta crystallographica. Section E, Structure reports online

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GHS Hazard Statement:	H226 (99.33%): Flammable liquid and vapor [Warning Flammable liquids]; H302 (94.63%): Harmful if swallowed [Warning Acute toxicity, oral]; H315 (58.39%): Causes skin irritation [Warning Skin corrosion/irritation]; H412 (97.32%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P264, P270, P273, P280, P301+P317, P302+P352, P303+P361+P353, P321, P330, P332+P317, P362+P364, P370+P378, P403+P235, and P501
Signal Word:	Warning

Complexity:	185
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	184.03472857
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	184.03472857
Rotatable Bond Count:	4
Topological Polar Surface Area:	43.4
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4