Methyl trifluoromethyl ketone
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Basic information
- CAS
421-50-1- Standard SMILES
CC(=O)C(F)(F)F- InChIKey
FHUDAMLDXFJHJE-UHFFFAOYSA-N- Molecular formula
- C3H3F3O
- Average molar mass
- 112.05 g/mol
- Monoisotopic mass
- 112.01359938
Names & identifiers
- Preferred name
- Methyl trifluoromethyl ketone
- IUPAC
- 1,1,1-trifluoropropan-2-one
- English name
- 1,1,1-Trifluoroacetone
- Molecular formula
- C3H3F3O
- Molecular weight
- 112.05
Names & synonyms
1,1,1-TRIFLUOROACETONE421-50-11,1,1-Trifluoro-2-propanoneMethyl trifluoromethyl ketone2-Propanone, 1,1,1-trifluoro-Trifluoromethyl methyl ketone3,3,3-TrifluoroacetoneK987U5C2CXEINECS 207-005-9NSC 66412NSC-664121,1,1Trifluoroacetone
Show more names
CH3COCF31,1,1-trifluoro-propan-2-one1,1,1-TrifLuoroacetoneTrilfuoroacetone1,1,1-Trifluoroaceto
3,3,3TrifluoroacetoneRefChem:8181101,1,1Trifluoro2propanone207-005-9InChI=1/C3H3F3O/c1-2(7)3(4,5)6/h1H1,1,1-trifluoropropan-2-oneTrifluoroacetoneMFCD00000423
Database identifiers
- CAS
421-50-1- PubChem CID
- 9871
- DTXSID
DTXSID9059963- UNII
- K987U5C2CX
- EC Number
- 207-005-9
- Nikkaji
- J48E
Properties
Computed structural propertiesFilling in
- XLogP
- 1.1
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 82.7
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Halogenated Ketones
PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008
SpringerMaterials PropertiesSchoenflies notation
Vapor Pressure728.0 [mmHg]
Physical DescriptionClear colorless liquid; bp = 22 deg C; [Aldrich MSDS]
Physicochemical properties
- Melting point
- 78 °C · −78 °C (−108 °F; 195 K)
- Boiling point
- 21 · 21–24 °C (70–75 °F; 294–297 K)
- Density
- 1.252 g/mL · 1.252 g/mL
- vapor pressure
- 13.62 psi · 13.62 psi ( 20 °C)
- refractive index
- 20 · n 20/D 1.3 (lit.)
- Flash point
- 30 °C · −30 °C (−22 °F; 243 K)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H224 (100%): Extremely flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P271, P273, P280, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P332+P317, P337+P317, P362+P364, P363, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 160 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Status: Active Update: 04-03-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/24736
1,1,1-Trifluoroacetone: HSNO Approval: HSR006891 Approved with controls
Hazards SummaryA skin and strong eye irritant; A lachrymator; [Aldrich MSDS]
Hazard Classes and CategoriesFlam. Liq. 1 (100%)
Toxicology
Adverse EffectsLacrimator (Lachrymator) - A substance that irritates the eyes and induces the flow of tears.
Safety data
- F
- 19
- PPE
- Eyeshields, Faceshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing Information2-Propanone, 1,1,1-trifluoro-: ACTIVE
Applications
Uses1,1,1-Trifluoroacetone is used as intermediate of bioactive substance and antihypertensive drug, and as effective synthetic building block and trifluoromethyl reaction reagent.
Uses1,1,1-Trifluoroacetone is a general chemical reagent used in the synthesis of glucokinase-glucokinase regulatory protein) GK-GKRP disruptors which may act as potential targets for type II diabetics. Reactant for enantioselective cycloadditions.
UsesUsed in a synthesis of 2-trifluoromethyl-7-azaindoles starting with 2,6-dihalopyridines. The derived chiral imine was used to prepare enantiopure α-trifluoromethyl alanines and diamines via a Strecker reaction followed by either nitrile hydrolysis or reduction.
Upstream & downstream products
Downstream products
Related reactions
133 records
Compound notes
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