Basic information
- CAS
354-38-1- Standard SMILES
NC(=O)C(F)(F)F- InChIKey
NRKYWOKHZRQRJR-UHFFFAOYSA-N- Molecular formula
- C2H2F3NO
- Average molar mass
- 113.04 g/mol
- Monoisotopic mass
- 113.00884834
Names & identifiers
- Preferred name
- Trifluoroacetamide
- IUPAC
- 2,2,2-trifluoroacetamide
- English name
- Trifluoroacetamide
- Molecular formula
- C2H2F3NO
- Molecular weight
- 113.04
Names & synonyms
Trifluoroacetamide2,2,2-Trifluoroacetamide354-38-1Acetamide, 2,2,2-trifluoro-36MU16BYFKNSC-9449DTXSID1059868RefChem:191574DTXCID0039011206-559-9N-trifluoroacetamideC2H2F3NO
Show more names
CF3CONH2Triflouroacetamide2-TriflouroacetaMide2,2,4-TrifluoroacetamideThree-Three fluoroacetaMide
MFCD00008008trifluroacetamidetrifluoroacetic acid amidetrifluoro-acetamideNSC 9449BDBM50226184AKOS005207149T0598
Database identifiers
- CAS
354-38-1- PubChem CID
- 67717
- DTXSID
DTXSID1059868- ChEMBL
CHEMBL117012- UNII
- 36MU16BYFK
- EC Number
- 206-559-9
- Nikkaji
- J157.866I
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 43.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 85.4
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Other Nitrogen Compounds
PFAS
PFAS -> PFAS identified in REACH Regulation EC No. 1272/2008
PFAS -> Suspected persistent, mobile, toxic (PMT) PFAS or PFAS-like compounds
PFAS
SpringerMaterials PropertiesSchoenflies notation
LogP0.12
Vapor Pressure1.85 [mmHg]
Physical DescriptionWhite to light yellow crystalline powder with a slight ether-like odor; [Acros Organics MSDS]
Physicochemical properties
- Melting point
- 65 · 65-70 °C (lit.)
- Boiling point
- 162.5 °C · 162.5 °C (lit.)
- Density
- 1.4176 · 1.4176 (estimate)
- bulk density
- 960 kg/m3 · 960kg/m3
- Flash point
- 162 · 162-164°C
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- 460 g/L · 460 g/L (20°C)
- pka
- 12.33 · 12.33±0.50(Predicted)
- form
- Crystalline Powder or Crystals
- color
- White to pale yellow or beige
- PH
- 3.6 · 3.6 (460g/l, H2O, 23℃)
- Water Solubility
- 460 g/L · 460 g/L (20 ºC)
- BRN
- 1753625 · 1753625
- InChI
- 1S/C2H2F3NO/c3-2(4,5)1(6)7/h(H2,6,7)
- InChIKey
- NRKYWOKHZRQRJR-UHFFFAOYSA-N
- SMILES
- NC(=O)C(F)(F)F
- LogP
- 0.725 at · 0.725 at 23℃ and pH4.83
- Dissociation constant
- 0 at · 0 at 23℃
- CAS DataBase Reference
- 354 · 354-38-1(CAS DataBase Reference)
- FDA UNII
- 36 MU16BYFK · 36MU16BYFK
- NIST Chemistry Reference
- 2 · Acetamide, 2,2,2-trifluoro-(354-38-1)
- EPA Substance Registry System
- 2 · Acetamide, 2,2,2-trifluoro- (354-38-1)
- UNSPSC Code
- 12352111 · 12352111
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36-37/39
- RIDADR
- 1759 · 1759
- WGK Germany
- 3 · 3
- Hazard Note
- Harmful/Irritant
- TSCA
- TSCA listed
- HazardClass
- 8 · 8
- PackingGroup
- III
- HS Code
- 29241900 · 29241900
- Storage Class
- 13 · 13 - Non Combustible Solids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (27.8%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 151 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Status: Active Update: 08-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/12379
2,2,2-Trifluoroacetamide: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA skin and strong eye irritant; Harmful by ingestion; [ECHA REACH Registrations] An irritant; [Acros Organics MSDS] See Chloroacetamide and Fluoroacetamide.
Hazard Classes and CategoriesAcute Tox. 4 (27.8%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 1759
- hs_code
- 29241900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Harmful/Irritant
- safety_code
- 26-36-37/39
- hazard_class
- 8
- Storage Class
- 13 - Non Combustible Solids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H319-H335
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
UsesUsed as an intermediate in fine chemical manufacture and in scientific research and development; [ECHA REACH Registrations]
General Manufacturing InformationAcetamide, 2,2,2-trifluoro-: ACTIVE
Applications
Uses2,2,2-Trifluoroacetamide used in a convenient alternative to the Gabriel synthesis of primary amines from halides by N-alkylation followed by cleavage of the readily-hydrolyzed trifluoroacetyl group and for improved N-alkylation under phase-transfer conditions allowing successive alkylation with different alkyl groups.
General DescriptionTrifluoroacetamide is a good quencher of tryptophan fluorescence.
Preparation methods
PreparationOne-pot synthetic approach to produce trifluoroacetamide has been developed using an electrochemical method with the B12 complex as a catalyst under mild conditions, in open air at room temperature. Thirty examples of trifluoroacetamide were synthesized from 1,1,1-trichloro-2,2,2-trifluoroethane (CFC-113a) in moderate to good yields. This user-friendly strategy is compatible with a broad range of trifluoroacetamide syntheses. 10.1142/S1088424621500292
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
107 records
Compound notes
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