4,4-Diethoxy-1,1,1-trifluoro-3-buten-2-one - CAS 40657-29-2

Catalog:	BB024608
Product Name:	4,4-Diethoxy-1,1,1-trifluoro-3-buten-2-one
CAS:	40657-29-2
Synonyms:	4,4-diethoxy-1,1,1-trifluoro-3-buten-2-one; 4,4-diethoxy-1,1,1-trifluorobut-3-en-2-one

Technical Data

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Computed Properties

IUPAC Name:	4,4-diethoxy-1,1,1-trifluorobut-3-en-2-one
Description:	4,4-Diethoxy-1,1,1-trifluoro-3-buten-2-one (CAS# 40657-29-2 ) is a useful research chemical.
Molecular Weight:	212.17
Molecular Formula:	C8H11F3O3
Canonical SMILES:	CCOC(=CC(=O)C(F)(F)F)OCC
InChI:	InChI=1S/C8H11F3O3/c1-3-13-7(14-4-2)5-6(12)8(9,10)11/h5H,3-4H2,1-2H3
InChI Key:	JWDYGCDCWBPJCV-UHFFFAOYSA-N
MDL:	MFCD08273801
LogP:	2.03220

Publication Number	Title	Priority Date
BR-102018006037-A2	TRIFLUORMETHYLENED BETA-ENAMINONES AND TRIFLUORMETHYLENED AMINOPIRAZONS: OBTAINING AND ANTICOLINESTERASIC ACTION	20180326
CA-3032030-A1	Active compound combinations and methods to protect the propagation material of plants	20160729
CA-3032076-A1	Substituted halogen(thio)acyl compounds	20160729
US-2019150445-A1	Substituted halogen(thio)acyl compounds	20160729
US-2019159451-A1	Active compound combinations and methods to protect the propagation material of plants	20160729

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P312, P322, P330, P363, and P501
Signal Word:	Warning

Complexity:	212
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	212.06602869
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	212.06602869
Rotatable Bond Count:	5
Topological Polar Surface Area:	35.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2