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Merck
CN

156035

3-(Trifluoromethyl)phenol

99%

Synonym(s):

α,α,α-Trifluoro-m-cresol, 3-Hydroxybenzotrifluoride

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About This Item

Linear Formula:
CF3C6H4OH
CAS Number:
98-17-9
Molecular Weight:
162.11
Beilstein:
2045663
EC Number:
202-645-5
MDL number:
MFCD00002299
UNSPSC Code:
12352100
PubChem Substance ID:
24849588
NACRES:
NA.22

Key Documents

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vapor pressure

0.56 mmHg ( 40 °C)

Assay

99%

form

liquid

refractive index

n20/D 1.458 (lit.)

bp

178-179 °C (lit.)

mp

−2-−1.8 °C (lit.)

density

1.333 g/mL at 25 °C (lit.)

functional group

fluoro

SMILES string

Oc1cccc(c1)C(F)(F)F

InChI

1S/C7H5F3O/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4,11H

InChI key

UGEJOEBBMPOJMT-UHFFFAOYSA-N

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Application

3-(Trifluoromethyl)phenol (3-Hydroxybenzotrifluoride) was used in the preparation of travoprost (antiglaucoma agent).

Pictograms

Exclamation mark
GHS07

Signal Word

Warning

Hazard Statements

H315,H319,H335

Hazard Classifications

Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3

Target Organs

Respiratory system

Storage Class Code

10 - Combustible liquids

WGK

WGK 3

Flash Point(F)

163.4 °F - closed cup

Flash Point(C)

73 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

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Certificates of Analysis (COA)

Lot/Batch Number
SDBB6415
STBL0667
STBK6693
STBK3809
STBH8500

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Boulton LT, et al.
Organic Process Research & Development, 6(2), 138-145 (2002)
Akira Ohashi et al.
Talanta, 146, 789-794 (2015-12-24)
The solubilities of several cobalt(III) chelates (CoL3) with in supercritical carbon dioxide (SC-CO2) were investigated in the presence of fluorine- and trifluoromethyl-substituted phenols (PhOH) using UV-vis spectrophotometry. Solubility enhancement of CoL3 complexes in SC-CO2 was accomplished by adding PhOH. The
The many roles for fluorine in medicinal chemistry.
William K Hagmann
Journal of medicinal chemistry, 51(15), 4359-4369 (2008-06-24)

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