Allyl trifluoroacetate
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Basic information
- CAS
383-67-5- Standard SMILES
C=CCOC(=O)C(F)(F)F- InChIKey
XIVPVSIDXBTZLM-UHFFFAOYSA-N- Molecular formula
- C5H5F3O2
- Average molar mass
- 154.09 g/mol
- Monoisotopic mass
- 154.02416388
Names & identifiers
- Preferred name
- Allyl trifluoroacetate
- IUPAC
- prop-2-enyl 2,2,2-trifluoroacetate
- English name
- ALLYL TRIFLUOROACETATE
- Molecular formula
- C5H5F3O2
- Molecular weight
- 154.09
Names & synonyms
Allyl trifluoroacetate383-67-5Allyl trifluoracetate93U29ZRD8SEINECS 206-853-7NSC-20943Acetic acid, trifluoro-, 2-propenyl esterAllyl alcohol, trifluoroacetateDTXSID70191671Acetic acid, trifluoro-, allyl esterNSC 20943ALLYL-2,2,2-TRIFLUOROACETATE
Show more names
TIMTEC-BB SBB006598ALLYL-(TRIFLUORACETAT)Allyltrifluoroacetate98%Allyl trifluoroacetate 98%prop-2-en-1-yl trifluoroacetateTRIFLUOROACETIC ACID ALLYL ESTER
Trifluoroacetic acid, 2-propenyl ester2-PROPENYL 2,2,2-TRIFLUOROACETATEACETIC ACID, 2,2,2-TRIFLUORO-, 2-PROPEN-1-YL ESTERRefChem:110896DTXCID10114162206-853-7XIVPVSIDXBTZLM-UHFFFAOYSA-NAllyltrifluoroacetate
Database identifiers
- CAS
383-67-5- PubChem CID
- 67845
- DTXSID
DTXSID70191671- UNII
- 93U29ZRD8S
- EC Number
- 206-853-7
- Nikkaji
- J213.613I
Properties
Computed structural propertiesFilling in
- XLogP
- 1.9
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 138
Experimental & physicochemical properties
SpringerMaterials PropertiesMolecular structure
Physicochemical properties
- Boiling point
- 66 · 66-67 °C(lit.)
- Density
- 1.183 g/mL · 1.183 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.335(lit.)
- Flash point
- 30 °F · 30 °F
- form
- clear liquid
- color
- Colorless to Light yellow
- Specific Gravity
- 1.183 · 1.183
- Water Solubility
- Not miscible or difficult to mix with water.
- BRN
- 1766312 · 1766312
- InChI
- InChI=1S/C5H5F3O2/c1-2-3-10-4(9)5(6,7)8/h2H,1,3H2
- InChIKey
- XIVPVSIDXBTZLM-UHFFFAOYSA-N
- SMILES
- C(OCC=C)(=O)C(F)(F)F
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
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P319, P321, P363, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 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 CategoriesFlam. Liq. 2 (100%)
Safety data
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 2924 3/PG 2
- hs_code
- 29159000
- risk_code
- 11-34-36/37
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS05,GHS07
- hazard_code
- F,C
- hazard_note
- Flammable
- safety_code
- 16-26-27-36/37/39-45
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- II
- target organs
- Respiratory system
Chemistry & industry
Applications
UsesUsed as nucleophilic ally metal precursor in alkylation reaction that generates homoallylic amines. Also used as chemical reagent and intermediate for pharmaceutical.
Related reactions
1 records
Compound notes
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