Ethyl 2-(ethoxymethylene)-4,4,4-trifluoro-3-oxobutyrate,mixture of cis and trans - CAS 571-55-1

Name: Ethyl 2-(ethoxymethylene)-4,4,4-trifluoro-3-oxobutyrate,mixture of cis and trans
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB029592
Product Name:	Ethyl 2-(ethoxymethylene)-4,4,4-trifluoro-3-oxobutyrate,mixture of cis and trans
CAS:	571-55-1
Synonyms:	ethyl (2E)-2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate

Technical Data

IUPAC Name:	ethyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate
Description:	Ethyl 2-(ethoxymethylene)-4,4,4-trifluoro-3-oxobutyrate,mixture of cis and trans (CAS# 571-55-1) is a useful research chemical.
Molecular Weight:	240.18
Molecular Formula:	C9H11F3O4
Canonical SMILES:	CCOC=C(C(=O)C(F)(F)F)C(=O)OCC
InChI:	InChI=1S/C9H11F3O4/c1-3-15-5-6(8(14)16-4-2)7(13)9(10,11)12/h5H,3-4H2,1-2H3/b6-5+
InChI Key:	XNGGOXOLHQANRB-AATRIKPKSA-N
Boiling Point:	80-82 °C (1 mmHg)
Density:	1.235 g/cm³
MDL:	MFCD00052716
LogP:	1.60130

GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (70%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
WO-2021053161-A1	Pesticidally active cyclic amine compounds	20190920
EP-3650443-A1	Continuous flow synthesis of fluorinated or non-fluorinated pyrazoles	20181107
US-2020140390-A1	Process for the Manufacture of Pyrazoles or Pyrimidones	20181107
JP-6911143-B2	New method for producing pyrazole or pyrimidinone	20181107
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Complexity:	294
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	240.06094331
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	7
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	240.06094331
Rotatable Bond Count:	6
Topological Polar Surface Area:	52.6
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	1
XLogP3:	2.1