2-Allylhexafluoroisopropanol

Product Information

Molecular Formula:
C6H6F6O
Molecular Weight:
208.10
Synonyms
BTHB; 2-ALLYLHEXAFLUOROISOPROPANOL; 1,1,1-TRIFLUORO-2-(TRIFLUOROMETHYL)PENT-4-EN-2-OL; 1,1,1-TRIFLUORO-2-TRIFLUOROMETHYL-PENT-4-ENE-2-OL; 1,1,1-Trifluoro-2-(trifluoromethyl)-4-penten-2-ol; 2-Allylhexafluoroisopropanol 97%; 2-Allylhexafluoroisopropanol97%; ALLYL
IUPAC Name
1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-ol
Canonical SMILES
C=CCC(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C6H6F6O/c1-2-3-4(13,5(7,8)9)6(10,11)12/h2,13H,1,3H2
InChI Key
VHSCQANAKTXZTG-UHFFFAOYSA-N
Boiling Point
100 ℃
Flash Point
26 ℃
Purity
>98.0%(GC)
Density
1.36 g/cm3
Appearance
Colorless to Light yellow clear liquid
Refractive Index
1.33

Safety Information

Hazards
H226:
Flammable liquid and vapour.
Precautionary Statement
P210:
Keep away from heat, sparks, open flames, hot surfaces. No smoking.
P233:
Keep container tightly closed.
P303+P361+P353:
IF ON SKIN (or hair):
Take off immediately all contaminated clothing. [As modified by IV ATP].
Rinse skin with water/shower.
P370+P378:
In case of fire:
Use for extinction:
P403+P235:
Store in a well ventilated place.
Keep cool.
P501:
Dispose of contents/container in accordance with local/regional/national/international regulations.

Computed Properties

XLogP3
2.8
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Rotatable Bond Count
2
Exact Mass
208.03228378 g/mol
Monoisotopic Mass
208.03228378 g/mol
Topological Polar Surface Area
20.2Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
176
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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