CAS 571-55-1 Ethyl 2-(ethoxymethylene)-4,4,4-trifluoro-3-oxobutanoate (HCID 4685753)

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Basic information

CAS: 571-55-1
Standard SMILES: CCOC=C(C(=O)OCC)C(=O)C(F)(F)F
InChIKey: XNGGOXOLHQANRB-UHFFFAOYSA-N
Molecular formula: C9H11F3O4
Average molar mass: 240.18 g/mol
Monoisotopic mass: 240.06094349

Names & identifiers

Preferred name: Ethyl 2-(ethoxymethylene)-4,4,4-trifluoro-3-oxobutanoate
IUPAC: ethyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate
English name: Ethyl 2-(ethoxymethylene)-4,4,4-trifluoroacetoacetate
Molecular formula: C9H11F3O4
Molecular weight: 240.18

Names & synonyms

571-55-1ethyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoateDTXSID601199131Ethyl 2-(ethoxymethylene)-4,4,4-trifluoro-3-oxobutanoateRefChem:593993DTXCID501630342611-474-9ethyl 2-(ethoxymethylene)-4,4,4-trifluoro-3-oxobutyrateethyl 2-ethoxymethylene-4,4,4-trifluoro-3-oxobutyrateMFCD00052716Ethyl 2-(ethoxymethylene)-4,4,4-trifluoroacetoacetateC9H11F3O4

Show more names

Ethyl (E)-2-(ethoxymethylene)-4,4,4-trifluoro-3-oxobutanoateEthyl 2-(ethoxymethylene)-4,4,4-ethyl 2-(ethoxymethylene)-4,4,4-trifluoro-3-oxobuETHYL ETHOXYMETHYLENE-3-OXO-4,4,4-TRIFLUOROBUTYRATEEthyl 3-ethoxy-2-(2,2,2-trifluoroacetyl)acrylate, Tech.

SCHEMBL215091SY035639ethyl 2-ethoxymethylene-4,4,4-trifluoroacetoacetateethyl 3-ethoxy-2-(trifluoroacetyl)acrylateE1087ethyl (ethoxymethylidene)trifluoroacetoacetateethyl 3-ethoxy-2-(2,2,2-trifluoroacetyl)acrylateButanoic acid, 2-(ethoxymethylene)-4,4,4-trifluoro-3-oxo-, ethyl ester

Database identifiers

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 52.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 7
Rotatable bonds: 6
Heavy atoms: 16
Formal charge: 0
Complexity: 294

Physicochemical properties

Boiling point: 80 · 80-82 °C1 mm Hg(lit.)
Density: 1.235 g/mL · 1.235 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.429(lit.)
Flash point: 220 °F · 220 °F
storage temp.: 2 · 2-8°C
form: clear liquid
color: Light orange to Yellow to Green
Specific Gravity: 1.239 · 1.239
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
InChIKey: XNGGOXOLHQANRB-WAYWQWQTSA-N
SMILES: C(OCC)(=O)C(=COCC)C(=O)C(F)(F)F
CAS DataBase Reference: 571 · 571-55-1(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302+H312+H332 (10%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 10 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (10%)

Safety data

PPE: Eyeshields, Gloves
wgk: 3
hs_code: 29171900
risk_code: 36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 26-36/37/39-23
hazard_class: IRRITANT
Storage Class: 10 - Combustible liquids
Hazard statements: H315-H319
Precautionary statements: P264-P280a-P305+P351+P338-P321-P332+P313-P337+P313

Chemistry & industry

Applications

UsesEthyl 2-(ethoxymethylene)-4,4,4-trifluoro-3-oxobutyrate may be employed as a starting reagent for the synthesis of 1-methyl-3-trifluoromethyl-1H-pyrazole-4- carboxylic acid.

General DescriptionEthyl 2-(ethoxymethylene)-4,4,4-trifluoro-3-oxobutyrate has been reported to participate in the microwave-assisted synthesis of ethyl 1-[4-(2,3,3-trichloroacrylamido)phenyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate.