CAS 13081-18-0 Ethyl 3,3,3-trifluoro-2-oxopropanoate (HCID 2737239)

Names & identifiers

Preferred name: Ethyl 3,3,3-trifluoro-2-oxopropanoate
IUPAC: ethyl 3,3,3-trifluoro-2-oxopropanoate
English name: Ethyl trifluoropyruvate
Molecular formula: C5H5F3O3
Molecular weight: 170.09

Names & synonyms

13081-18-0ethyl 3,3,3-trifluoro-2-oxopropanoateRefChem:594533603-440-7Ethyl TrifluoropyruvateEthyl 3,3,3-trifluoropyruvateethyltrifluoropyruvateTrifluoropyruvic Acid Ethyl EsterMFCD001149353,3,3-Trifluoro-2-oxopropanoic Acid Ethyl Ester; Ethyl 2-Oxo-3,3,3-trifluoropropanoate; Ethyl 3,3,3-Trifluoropyruvate; Ethyl 3,3,3-Trifluoro-2-oxopropanoate; Ethyl Trifluoropyruvate;ethyl trifluorpyruvatePropanoic acid, 3,3,3-trifluoro-2-oxo-, ethyl ester

Show more names

E-TFPARARECHEM AL BI 13003,3,3-TrifluoropyruvateEthyltrifluoropyruvate98%ETHYL 3,3,3-TRIFLUORO-2-OThreefluorideethylpyruvateEthyl trifluoropyruvate 98%

ethyl-trifluoropyruvateSCHEMBL166910Ethyl 3,3,3 trifluoropyruvateDTXSID503719343,3,3-Trifluoropyruvate ethyl esterFD2022SBB088358AKOS005063330

Database identifiers

CAS: 13081-18-0
PubChem CID: 2737239
DTXSID: DTXSID50371934
EC Number: 603-440-7
Nikkaji: J856.684D

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 43.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 3
Heavy atoms: 11
Formal charge: 0
Complexity: 172

Physicochemical properties

Boiling point: 42 °C · 42 °C(lit.)
Density: 1.283 g/mL · 1.283 g/mL at 25 °C (lit.)
vapor pressure: 12.49 hPa · 12.49hPa at 25℃
refractive index: 20 · n20/D 1.341(lit.)
Flash point: 88 °F · 88 °F
storage temp.: 2 · Inert atmosphere,2-8°C
solubility: Miscible with dichloromethane.
form: Liquid
color: Clear colorless to pale yellow
BRN: 2087388 · 2087388
Stability: Moisture Sensitive
InChI: InChI=1S/C5H5F3O3/c1-2-11-4(10)3(9)5(6,7)8/h2H2,1H3
InChIKey: KJHQVUNUOIEYSV-UHFFFAOYSA-N
SMILES: C(OCC)(=O)C(=O)C(F)(F)F
LogP: -0.05 · -0.05
CAS DataBase Reference: 13081 · 13081-18-0(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Warning
Hazard statements: 226 · H226-H302-H315-H319-H335
Precautionary statements: 210 · P210-P233-P240-P301+P312-P303+P361+P353-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Faceshields, Gloves
Hazard Codes: Xn,C,Xi
Risk Statements: 10 · 10-22-36/37/38
Safety Statements: 26 · 26-37/39-16
RIDADR: 3272 · UN 3272 3/PG 3
WGK Germany: 3 · 3
Hazard Note: Corrosive
HazardClass: 3 · 3
PackingGroup: III
HS Code: 29183000 · 29183000
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
REACH Registrations: Active
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]；H302 (85.2%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (96.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 54 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory InformationStatus: Active Update: 08-07-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/17652

Hazard Classes and CategoriesFlam. Liq. 3 (100%)；Acute Tox. 4 (85.2%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (96.3%)

Regulatory information

Regulatory InformationStatus: Active Update: 08-07-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/17652

Safety data

PPE: Eyeshields, Faceshields, Gloves
wgk: 3
ridadr: UN 3272 3/PG 3
hs_code: 29183000
risk_code: 10-22-36/37/38
Signal word: Warning
Symbol(GHS): GHS02,GHS07
hazard_code: Xn,C,Xi
hazard_note: Corrosive
safety_code: 26-37/39-16
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: III
target organs: Respiratory system
Hazard statements: H226-H302-H315-H319-H335
Limited Quantities: 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
REACH Registrations: Active
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
Precautionary statements: P210-P233-P240-P301+P312-P303+P361+P353-P305+P351+P338

Chemistry & industry

Applications · 4 items

UsesEthyl trifluoropyruvate acts as a building block in synthetic chemistry for the synthesis of fluorine containing compounds. It is also used as a reagent for the preparation of potential biologically active compounds like highly enantioselective organocatalytic hydroxyalkylation of indoles.

UsesEthyl 3,3,3-trifluoropyruvate may be used in the preparation of N-heteroaryl(trifluoromethyl)hydroxyalkanoic acid esters.

UsesEthyl Trifluoropyruvate is used as a reagent in the preparation of potential biologically active compounds such as in the highly enantioselective organocatalytic hydroxyalkylation of indoles .

General DescriptionEthyl 3,3,3-trifluoropyruvate is a trifluoromethylated compound. Enantioselective Friedel–Crafts alkylation of simple phenols and indoles with ethyl 3,3,3-trifluoropyruvate under different reaction conditions have been reported.

Upstream & downstream products

Upstream raw materials

Downstream products

4-(Trifluoromethyl)-alpha,alpha,alpha-trifluoroacetophenone 6-Chloro-2-(trifluoromethyl)quinoline-4-carboxylic acid 2-(Trifluoromethyl)-5,7-dimethylquinoline-4-carboxylic acid 4'-Cyano-2,2,2-trifluoroacetophenone 5-Chloro-2-(trifluoromethyl)quinoline-4-carboxylic acid 4-(Trifluoroacetyl)toluene ethyl 3,3-difluoro-2-oxohex-5-enoate 2-(Trifluoromethyl)-5-methylquinoline-4-carboxylic acid Ethyl 2-hydroxy-2-(trifluoromethyl)-4-methylpent-4-enoate 97 AcetaMide, N-(4-chlorophenyl)-2,2,2-trifluoro-

Suppliers100 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海恩氟佳科技有限公司15800445152 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

上海赫文斯化工有限公司15721252604 17321035817 · [email protected]

Related reactions

47 records

New reaction record

HRID 58897As reactantuspto-grants-2016_09

HRID 202222As productTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 217806As reactantuspto-grants-2012_06

HRID 400614As reactantuspto-grants-2014_06

HRID 403409As reactantuspto-grants-2014_06

HRID 403410As reactantuspto-grants-2014_06

HRID 403419As reactantuspto-grants-2014_06

HRID 430460As reactantuspto-grants-2001_11

Compound notes

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Basic information