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3-Bromo-4-ethoxy-1,1,1-trifluoro-3-buten-2-one

3-Bromo-4-ethoxy-1,1,1-trifluoro-3-buten-2-one - CAS 119577-50-3

Catalog:	BB004528
Product Name:	3-Bromo-4-ethoxy-1,1,1-trifluoro-3-buten-2-one
CAS:	119577-50-3
Synonyms:	3-bromo-4-ethoxy-1,1,1-trifluoro-3-buten-2-one; 3-bromo-4-ethoxy-1,1,1-trifluorobut-3-en-2-one

Technical Data

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Computed Properties

IUPAC Name:	3-bromo-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
Description:	3-Bromo-4-ethoxy-1,1,1-trifluoro-3-buten-2-one (CAS# 119577-50-3) is a useful research chemical.
Molecular Weight:	247.01
Molecular Formula:	C6H6BrF3O2
Canonical SMILES:	CCOC=C(C(=O)C(F)(F)F)Br
InChI:	InChI=1S/C6H6BrF3O2/c1-2-12-3-4(7)5(11)6(8,9)10/h3H,2H2,1H3
InChI Key:	ONAMOZNIUGKDIK-UHFFFAOYSA-N
Storage:	Inert atmosphere, 2-8 °C
LogP:	2.39060

Publication Number	Title	Priority Date
DE-3715704-A1	SS-FLUORACYL-SS-HALOGENVINYLALKYLETHER	19870512
EP-0290903-A2	Beta-fluoracyl-beta-halogen vinyl alkyl ethers	19870512
EP-0290903-B1	Beta-fluoracyl-beta-halogen vinyl alkyl ethers	19870512
EP-0290904-A1	1-Aryl-3-halogenoalkyl-4-halogene pyrazols	19870512
JP-2557463-B2	Î²-fluoroacyl-Î²-halovinyl alkyl ether	19870512

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GHS Hazard Statement:	H227 (100%): Combustible liquid [Warning Flammable liquids]; H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P210, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	198
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	245.95033
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	245.95033
Rotatable Bond Count:	3
Topological Polar Surface Area:	26.3
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	1
XLogP3:	2.5