2-Allylhexafluoroisopropanol

Inquiry

Molecular Formula:

C6H6F6O

Molecular Weight:

208.10

CAS Number:

646-97-9

Catalog Number:

646-97-9

Product Information

Molecular Formula:

C6H6F6O

Molecular Weight:

208.10

Description

2-Allylhexafluoroisopropanol is a specialized biomolecular compound often used in the synthesis of various pharmaceutical medications. Primarily, it aids in producing anti-inflammatory drugs and certain medications for cardiovascular diseases due to its unique chemical properties.

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 °C

Flash Point

26 °C

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

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

208.03228378 g/mol

Monoisotopic Mass

208.03228378 g/mol

Topological Polar Surface Area

20.2Å²

Heavy Atom Count

Formal Charge

Complexity

176

Isotope Atom Count

Defined Atom Stereocenter Count

Undefined Atom Stereocenter Count

Defined Bond Stereocenter Count

Undefined Bond Stereocenter Count

Covalently-Bonded Unit Count

Compound Is Canonicalized

Yes

The molarity calculator equation

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

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The dilution calculator equation

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

This equation is commonly abbreviated as: C₁V₁ = C₂V₂

Concentration _(start)

Volume _(start)

Concentration _(final)

Volume _(final)

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2-Allylhexafluoroisopropanol

Product Information

Safety Information

Computed Properties

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