Methyl 2-Trifluoromethylbenzoylacetate - CAS 212755-77-6

Catalog:	BB016743
Product Name:	Methyl 2-Trifluoromethylbenzoylacetate
CAS:	212755-77-6
Synonyms:	3-oxo-3-[2-(trifluoromethyl)phenyl]propanoic acid methyl ester; methyl 3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate

Technical Data

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Computed Properties

IUPAC Name:	methyl 3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate
Description:	Methyl 2-Trifluoromethylbenzoylacetate (CAS# 212755-77-6) is a useful research chemical.
Molecular Weight:	246.18
Molecular Formula:	C11H9F3O3
Canonical SMILES:	COC(=O)CC(=O)C1=CC=CC=C1C(F)(F)F
InChI:	InChI=1S/C11H9F3O3/c1-17-10(16)6-9(15)7-4-2-3-5-8(7)11(12,13)14/h2-5H,6H2,1H3
InChI Key:	CPAGQMQGVDEFOB-UHFFFAOYSA-N
Boiling Point:	98-105 °C (0.4 mmHg)
MDL:	MFCD00216523
LogP:	2.45120

Publication Number	Title	Priority Date
EP-3148972-A1	Pyrazolone derivatives as nitroxyl donors	20140527
EP-3148972-B1	Pyrazolone derivatives as nitroxyl donors	20140527
TW-201625552-A	Pyrazolone derivative as a nitroxide group	20140527
TW-I659950-B	Pyrazolone derivative as a nitroxide group	20140527
US-2015344437-A1	Pyrazolone derivatives as nitroxyl donors	20140527

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Related Functional Groups

Carbonyl Compounds

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[70912-52-6]
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2-(3-Cyclopropyl-1H-pyrazol-1-yl)acetic acid

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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

Complexity:	299
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	246.05037863
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	246.05037863
Rotatable Bond Count:	4
Topological Polar Surface Area:	43.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.5