ALLYL TRIFLUOROACETATE

Product Information

Molecular Formula:
C5H5F3O2
Molecular Weight:
154.09
Description
Allyl Trifluoroacetate plays an important role in the synthesis of complex pharmaceutical compounds and can be used in many aspects of drug research, including cancer, cardiovascular diseases, and a range of complex neurological diseases.
Synonyms
ALLYL-(TRIFLUORACETAT); ALLYL TRIFLUORACETATE; ALLYL TRIFLUOROACETATE; TIMTEC-BB SBB006598; TRIFLUOROACETIC ACID ALLYL ESTER; Acetic acid, trifluoro-, 2-propenyl ester; Acetic acid, trifluoro-, allyl ester; Trifluoroacetic acid, 2-propenyl ester
IUPAC Name
prop-2-enyl 2,2,2-trifluoroacetate
Canonical SMILES
C=CCOC(=O)C(F)(F)F
InChI
InChI=1S/C5H5F3O2/c1-2-3-10-4(9)5(6,7)8/h2H,1,3H2
InChI Key
XIVPVSIDXBTZLM-UHFFFAOYSA-N
Boiling Point
66 °C
Flash Point
30.2 °CF - closed cup
Purity
>95.0%(GC)
Density
1.183
Appearance
Colorless to Almost colorless clear liquid
Refractive Index
n20/D 1.335 (lit.)

Safety Information

Hazards
H225:
Highly flammable liquid and vapour.
H314:
Causes severe skin burns and eye damage.
Precautionary Statement
P210:
Keep away from heat, sparks, open flames, hot surfaces. No smoking.
P280:
Wear protective gloves/protective clothing/eye protection/face protection.
P303+P361+P353:
IF ON SKIN (or hair):
Take off immediately all contaminated clothing. [As modified by IV ATP].
Rinse skin with water/shower.
P304+P340+P310:
IF INHALED:
Remove person to fresh air and keep comfortable for breathing.
Immediately call a POISON CENTER or doctor/physician.
P305+P351+P338+P310:
IF IN EYES:
Rinse cautiously with water for several minutes.
Remove contact lenses if present and easy to do. Continue rinsing.
Immediately call a POISON CENTER or doctor/physician.
P370+P378:
In case of fire:
Use for extinction:

Computed Properties

XLogP3
1.9
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
3
Exact Mass
154.02416388 g/mol
Monoisotopic Mass
154.02416388 g/mol
Topological Polar Surface Area
26.3Ų
Heavy Atom Count
10
Formal Charge
0
Complexity
138
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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