Ethyl 3-(2,2,2-Trifluoroacetyl)benzoate - CAS 898787-11-6

Catalog:	BB039660
Product Name:	Ethyl 3-(2,2,2-Trifluoroacetyl)benzoate
CAS:	898787-11-6
Synonyms:	3-(2,2,2-trifluoro-1-oxoethyl)benzoic acid ethyl ester; ethyl 3-(2,2,2-trifluoroacetyl)benzoate

Technical Data

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Computed Properties

IUPAC Name:	ethyl 3-(2,2,2-trifluoroacetyl)benzoate
Description:	Ethyl 3-(2,2,2-Trifluoroacetyl)benzoate (CAS# 898787-11-6) is a useful research chemical.
Molecular Weight:	246.18
Molecular Formula:	C11H9F3O3
Canonical SMILES:	CCOC(=O)C1=CC=CC(=C1)C(=O)C(F)(F)F
InChI:	InChI=1S/C11H9F3O3/c1-2-17-10(16)8-5-3-4-7(6-8)9(15)11(12,13)14/h3-6H,2H2,1H3
InChI Key:	DIDNWEUOZHFCKH-UHFFFAOYSA-N
Boiling Point:	289.5 °C at 760 mmHg
Density:	1.283 g/cm³
LogP:	2.60830

Publication Number	Title	Priority Date
AU-2012238369-A1	Pyrrolo (2, 3 -d) pyrimidine derivatives as inhibitors of tropomyosin- related kinases	20110405
CA-2832291-A1	Pyrrolo[2,3-d)pyrimidine tropomyosin-related kinase inhibitors	20110405
CA-2832291-C	Pyrrolo[2,3-d)pyrimidine tropomyosin-related kinase inhibitors	20110405
EP-2694509-A1	Pyrrolo [2, 3 -d]pyrimidine derivatives as inhibitors of tropomyosin- related kinases	20110405
EP-2694509-B1	Pyrrolo[2,3-d]pyrimidine derivatives as inhibitors of tropomyosin-related kinases	20110405

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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
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.3