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4-(Trifluoromethyl)phenol

4-(Trifluoromethyl)phenol structure

CAS No:
402-45-9
Formula:
C7H5F3O
Chemical Name:
4-(Trifluoromethyl)phenol
Synonyms:
Phenol,4-(trifluoromethyl)-;p-Cresol,α,α,α-trifluoro-;4-(Trifluoromethyl)phenol;p-Trifluoromethylphenol;p-Hydroxybenzotrifluoride;α,α,α-Trifluoro-p-cresol;α,α,α-Trifluoro-4-cresol;4-Hydroxybenzotrifluoride;NSC 88303
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

Description

White to yellowish-brown crystals

4-(trifluoromethyl)phenol is a member of the class of (trifluoromethyl)benzenes that is p-cresol in which the methyl group is perfluorinated. It is a metabolite of the drug fluoxetine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of phenols and a member of (trifluoromethyl)benzenes. It derives from a (trifluoromethyl)benzene and a p-cresol.

4-(Trifluoromethyl)phenol Basic Attributes

Molecular Weight：

162.11

Exact Mass：

162.11

EC Number：

206-945-7

UNII：

G8PMO13PO4

NSC Number：

88303

DSSTox ID：

DTXSID2075392

HScode：

29081000

Characteristics

PSA：

20.2

XLogP3：

2.8

Appearance：

White to yellow-brown Crystals

Density：

1.3±0.1 g/cm3

Melting Point：

46 °C

Boiling Point：

50 °C @ Press: 2 Torr

Flash Point：

183 °F

Refractive Index：

1.458

Storage Conditions：

0-6°C

Vapor Pressure：

0.506mmHg at 25°C

Safety Information

Packing level：

Ⅱ

Transport codes：

UN 2926 4.1/PG 2

wgk germany：

hazard class code：

22-37/38-41-36/37/38

safety instructions：

26-39-24/25

Marks：

Xn,Xi

Hazard note：

Irritant/Keep Cold

Precautionary statement(s)：

P210-P261-P280-P301 + P310-P305 + P351 + P338

Hazard Statements：

H228-H301-H315-H318-H335

Drug Information

Metabolism/Metabolites：

P-Trifluoromethyl phenol is a known human metabolite of (r)-fluoxetine, (s)-fluoxetine, and Fluoxetine.

MeSH Entry Terms：

4-trifluoromethylphenol

4-(Trifluoromethyl)phenol Use and Manufacturing

Intermediates of Liquid Crystals

Computed Properties

Molecular Weight:162.11
XLogP3:2.8
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:4
Exact Mass:162.02924926
Monoisotopic Mass:162.02924926
Topological Polar Surface Area:20.2
Heavy Atom Count:11
Complexity:124
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of 4-(Trifluoromethyl)phenol

Description
Basic Attributes
Characteristics
Safety Information
Drug Information
Use and Manufacturing
Computed Properties
Recommended Suppliers
Latest News
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4-(Trifluoromethyl)phenol

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