Methyl 3,3,3-trifluoro-2-oxopropanoate (HCID 2734931)

Names & identifiers

Preferred name: Methyl 3,3,3-trifluoro-2-oxopropanoate
IUPAC: methyl 3,3,3-trifluoro-2-oxopropanoate
English name: Methyl trifluoropyruvate
Molecular formula: C4H3F3O3
Molecular weight: 156.06

Names & synonyms

methyl 3,3,3-trifluoro-2-oxopropanoateRefChem:814622629-146-9Methyl Trifluoropyruvate13089-11-7Methyl 3,3,3-trifluoropyruvateTrifluoropyruvic Acid Methyl EsterPropanoic acid, 3,3,3-trifluoro-2-oxo-, methyl esterMFCD00114936METHYL 2-OXO-3,3,3-TRIFLUOROPROPANOATEmethyltrifluoropyruvatemethyl 3,3,3-trifluoro-2-oxo-propanoate

Show more names

3,3,3-trifLuoropyruvateRARECHEM AL BF 1300Methyl 3,3,3-trifluoropMethyl trifluoroacetonateMethyltrifluoropyruvate97%Methyl trifluoropyruvate 97%3,3,3-Trifluoropyruvic acid met

Methyl trifluoropalmitateSCHEMBL486217methyl-3,3,3-trifluoropyruvateDTXSID30370581FD2023SBB087105AKOS005063372CS-W002382

Database identifiers

CAS: 13089-11-7
PubChem CID: 2734931
DTXSID: DTXSID30370581
EC Number: 629-146-9
Nikkaji: J772.797F

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 43.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 160

Physicochemical properties

Boiling point: 86 °C · 86 °C(lit.)
Density: 1.529 g/mL · 1.529 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.332(lit.)
Flash point: 80 °F · 80 °F
storage temp.: -20 °C · Sealed in dry,Store in freezer, under -20°C
form: Liquid
Specific Gravity: 1.528 · 1.528
color: Clear colorless to light yellow
BRN: 1863490 · 1863490
InChI: InChI=1S/C4H3F3O3/c1-10-3(9)2(8)4(5,6)7/h1H3
InChIKey: XGLLQDIWQRQROJ-UHFFFAOYSA-N
SMILES: C(OC)(=O)C(=O)C(F)(F)F
CAS DataBase Reference: 13089 · 13089-11-7(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Warning
Hazard statements: 226 · H226-H315-H319-H335
Precautionary statements: 210 · P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: C,F,Xi
Risk Statements: 10 · 10
Safety Statements: 45 · 45-36/37/39-26-16-24/25
RIDADR: 1993 · UN 1993 3/PG 3
WGK Germany: 3 · 3
Hazard Note: Flammable
HazardClass: 3 · 3
PackingGroup: III
HS Code: 29183000 · 29183000
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 3 · Flam. Liq. 3
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 (97.9%): Flammable liquid and vapor [Warning Flammable liquids]；H315 (14.6%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (14.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (12.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, 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 48 reports by companies from 6 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

Hazard Classes and CategoriesFlam. Liq. 3 (97.9%)；Skin Irrit. 2 (14.6%)；Eye Irrit. 2A (14.6%)；STOT SE 3 (12.5%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 1993 3/PG 3
hs_code: 29183000
risk_code: 10
Signal word: Warning
Symbol(GHS): GHS02,GHS07
hazard_code: C,F,Xi
hazard_note: Flammable
safety_code: 45-36/37/39-26-16-24/25
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: III
Hazard statements: H226-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)
Hazard Classifications: Flam. Liq. 3
Precautionary statements: P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a

Chemistry & industry

Applications · 2 items

UsesMethyl 3,3,3-trifluoropyruvate may be used in the synthesis of:2-hydroxy-2-trifluoromethylbutan-4-olides2-(trifluoromethyl)butan-4-olides4-trifluoromethyl-(2H)-pyridazin-3-onesmethyl 3-methoxy-2-trifluoromethylacrylate

General DescriptionMethyl 3,3,3-trifluoropyruvate is an alkyl 3,3,3-trifluoropyruvate that can be synthesized using hexafluoropropene-1,2-oxide (HFPO) as a starting material. It reacts with aromatic amines, benzylic manoamines and diamines to form the corresponding hemiaminals.