CAS 98-08-8|Benzotrifluoride 99%|alpha,alpha,alpha-Trifluorotoluene|(trifluoromethyl)-benzene|(trifluoromethyl)benzene|BENZOTRIFLUORIDE|α,α,α-三氟甲苯溶液|Benzotrifluoride|α,α,α-Trifluorotolu...

General Information

Structure

Molecular Formula

C₇H₅F₃

Molecular Mass

146.1098096

Exact Mass

146.03433482

Charge

InChI

InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H

InChIKey

GETTZEONDQJALK-UHFFFAOYSA-N

Canonic Smiles

FC(c1ccccc1)(F)F

Isomeric Smiles

FC(c1ccccc1)(F)F

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.8510942

LogD (pH = 7.4)

2.8510942

Log P

2.8510942

Molar Refractivity

32.0317

Polarizability

11.480607

Polar Surface Area

0.0

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

(trifluoromethyl)-benzene

Synonyms

Benzotrifluoride 99%alpha,alpha,alpha-TrifluorotolueneBENZOTRIFLUORIDEBenzotrifluorideα,α,α-Trifluorotoluene solutionα,α,α-三氟甲苯溶液三氟甲苯trifluoromethylbenzene(Trifluoromethyl)benzeneα,α,α-Trifluorotolueneα,α,α-三氟甲苯(Trifluoromethyl)benzeneBTFBenzotrifluoride三氟甲苯

IUPAC name

(trifluoromethyl)benzene

Names and Identifiers

Registration numbers

MDL Number

MFCD00000372

EC Number

202-635-0214-061-8

CAS Number

98-08-8

PubChem SID

2487922216208072024882104248678472487899524871925

PubChem CID

7368

Beilstein Number

1906908

Merck Index

141110

Registration numbers

Properties

Safety Information

Highly Flammable

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Product Information

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

Apollo Scientific

PC1190

An alternative solvent to dichloromethane with higher bp and lower toxicity.

MP Biomedicals

05208575

MP Biomedicals Rare Chemical collection

Sigma Aldrich

736120

Features and Benefits
19F sensitivity

733806

Features and Benefits
19F Sensitivity

613185

Features and Benefits
19F sensitivity

612685

Features and Benefits
19F sensitivity

551406

Features and Benefits
19F sensitivity

12811

Other Notes
Alternative to methylene chloride as solvent for organic reactions: low toxicity and higher boiling point1

547948

Packaging
1, 2 L in Sure/Seal™
100, 12×100 mL in Sure/Seal™

T63703

Packaging
1 kg in glass bottle
500 g in glass bottle

Molecule Details

References

PubChem Literature

From Data Sources

• Metallation of benzotrifluoride with n-BuLi in diethyl ether is unselective, giving, on quenching with CO₂, a mixture consisting largely of ortho- and meta-trifluoromethyl benzoic acids: J. Am. Chem. Soc., 68, 1658 (1946). Use of the superbasic combination of n-BuLi and KO-t-Bu was found to give regioselective ortho-metallation, leading to high yields of the ortho-acid: Synlett, 747 (1990).

• Non-chlorinated alternative solvent to dichloromethane for a variety of reactions including Swern, Dess-Martin and hydrogen peroxide oxidations, and Lewis acid promoted reactions: J. Org. Chem., 62, 450 (1997).

References

Bioactivity

PubChem BioAssay

Bioactivity