Ethyl (3-trifluoromethylbenzoyl)acetate - CAS 1717-42-6

Name: Ethyl (3-trifluoromethylbenzoyl)acetate
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB012767
Product Name:	Ethyl (3-trifluoromethylbenzoyl)acetate
CAS:	1717-42-6
Synonyms:	ethyl 3-oxo-3-[3-(trifluoromethyl)phenyl]propanoate

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Computed Properties

IUPAC Name:	ethyl 3-oxo-3-[3-(trifluoromethyl)phenyl]propanoate
Description:	Ethyl (3-trifluoromethylbenzoyl)acetate (CAS# 1717-42-6) is a useful research chemical compound.
Molecular Weight:	260.21
Molecular Formula:	C12H11F3O3
Canonical SMILES:	CCOC(=O)CC(=O)C1=CC(=CC=C1)C(F)(F)F
InChI:	InChI=1S/C12H11F3O3/c1-2-18-11(17)7-10(16)8-4-3-5-9(6-8)12(13,14)15/h3-6H,2,7H2,1H3
InChI Key:	YCHPVUWFIZXXPI-UHFFFAOYSA-N
Boiling Point:	267.2 °C at 760 mmHg
Purity:	95 %
Density:	1.254 g/cm³
MDL:	MFCD03424819
LogP:	2.84130

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Related Functional Groups

Carbonyl Compounds

[91125-43-8]C15H22O5S.Na
Sulfophenyl nonanoate sodium salt
[35153-16-3]C16H30O2
(Z)-10-Tetradecenyl Acetate
[253429-30-0]C12H16BrFO3
1-Bromo-2-(2,2-diethoxyethoxy)-4-fluorobenzene
[957292-12-5]C8H10N2O2
2-(3-Cyclopropyl-1H-pyrazol-1-yl)acetic acid
[59855-96-8]C6H7NO3S
2-(Methoxymethyl)thiazole-5-carboxylic Acid
[17432-37-0]C11H14O
2,3,5,6-Tetramethylbenzaldehyde

GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
AU-2016232330-A1	KV1.3 inhibitors and their medical application	20150313
AU-2016232330-B2	KV1.3 inhibitors and their medical application	20150313
AU-2016232338-A1	Kv1.3 inhibitors and their medical application	20150313
EP-3268372-A1	Kv1.3 inhibitors and their medical application	20150313
EP-3268372-B1	Kv1.3 inhibitors and their medical application	20150313

PMID	Publication Date	Title	Journal
19573614	20090901	Involvement of C-jun NH2-terminal kinase and apoptosis induced factor in apoptosis induced by deglycosylated bleomycin in laryngeal carcinoma cells	Cell biology international
18194208	20080701	Deglycosylated bleomycin triggers apoptosis in laryngeal carcinoma cells in a caspase and reactive oxygen species independent manner	Journal of oral pathology & medicine : official publication of the International Association of Oral Pathologists and the American Academy of Oral Pathology

Complexity:	312
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	260.06602869
Formal Charge:	0
Heavy Atom Count:	18
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	260.06602869
Rotatable Bond Count:	5
Topological Polar Surface Area:	43.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.8