4-Ethoxy-1,1,1-trifluoro-3-buten-2-one - CAS 17129-06-5

Catalog:	BB012735
Product Name:	4-Ethoxy-1,1,1-trifluoro-3-buten-2-one
CAS:	17129-06-5
Synonyms:	(E)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one

Technical Data

Safety and Hazards

Patents

Literatures

Computed Properties

IUPAC Name:	(E)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
Description:	4-Ethoxy-1,1,1-trifluoro-3-buten-2-one (CAS# 17129-06-5) is used in the synthesis of pyrazoles. Also used in the synthesis of farnesyltransferase inhibitors.
Molecular Weight:	168.11
Molecular Formula:	C6H7F3O2
Canonical SMILES:	CCOC=CC(=O)C(F)(F)F
InChI:	InChI=1S/C6H7F3O2/c1-2-11-4-3-5(10)6(7,8)9/h3-4H,2H2,1H3/b4-3+
InChI Key:	YKYIFUROKBDHCY-ONEGZZNKSA-N
Boiling Point:	51-53 °C (12 mmHg)
Density:	1.18 g/cm³
Appearance:	Liquid
MDL:	MFCD00192131
LogP:	1.66800

Publication Number	Title	Priority Date
CN-113372323-A	Method for synthesizing camptothecin compound intermediate under microwave and normal pressure	20210513
CN-113292553-A	Arylthiazole-tryptamine compound for killing algae by skeletonema costatum and composition agent thereof	20210512
CN-113121439-A	Compound, pharmaceutical composition, medicine and application of compound, pharmaceutical composition and medicine in preparation of antibacterial product	20210420
CN-113185472-A	Method for synthesizing 4-alkoxy alkenyl isoxazole derivative	20210412
CN-113066629-A	Insulating coating method of metal soft magnetic composite material and metal soft magnetic composite material	20210326

PMID	Publication Date	Title	Journal
18844677	20081001	Experimental and QSAR of acetophenones as antibacterial agents	Chemical biology & drug design
15582455	20050103	Structure-activity relationships for 1-alkyl-3-(1-naphthoyl)indoles at the cannabinoid CB(1) and CB(2) receptors: steric and electronic effects of naphthoyl substituents. New highly selective CB(2) receptor agonists	Bioorganic & medicinal chemistry
15139763	20040520	Discovery of the first non-peptide full agonists for the human bradykinin B(2) receptor incorporating 4-(2-picolyloxy)quinoline and 1-(2-picolyl)benzimidazole frameworks	Journal of medicinal chemistry
14759145	20040211	Metabolism of diethofencarb (isopropyl 3,4-diethoxyphenylcarbamate) in rats: identification of metabolites in urine	Journal of agricultural and food chemistry
12419924	20021101	A novel push-pull Diels-Alder diene: reactions of 4-alkoxy- or 4-phenylsulfenyl-5-chalcogene-substituted 1-phenylpenta-2,4-dien-1-one with electron-deficient dienophiles	Chemical & pharmaceutical bulletin

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Related Functional Groups

Carbonyl Compounds

[89908-23-6]
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[35153-16-3]
(Z)-10-Tetradecenyl Acetate
[1018141-88-2]
1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
[55441-25-3]
1-(2-Cyanophenyl)urea
[1006443-01-1]
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid
[1431966-64-1]
1-{2-[(3-Methoxypropyl)amino]-4-methyl-1,3-thiazol-5-yl}ethanone hydrochloride

GHS Hazard Statement:	H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P201, P202, P210, P233, P240, P241, P242, P243, P260, P261, P264, P270, P271, P272, P273, P280, P281, P284, P285, P301+P312, P302+P352, P303+P361+P353, P304+P340, P304+P341, P305+P351+P338, P308+P313, P310, P314, P320, P321, P330, P332+P313, P333+P313, P337+P313, P342+P311, P362, P363, P370+P378, P403+P233, P403+P235, P405, and P501
Signal Word:	Danger

Complexity:	160
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	168.03981395
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	168.03981395
Rotatable Bond Count:	3
Topological Polar Surface Area:	26.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.6