3,5-Bis(trifluoromethyl)benzaldehyde

Basic Information

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CAS Number

401-95-6

Molecular Formula

C9H4F6O

Molecular Weight

242.12 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Aldehydes

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Specialty Chemicals UV Stabilizers

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Boiling Point

171°C

Water Solubility

Insoluble in water. Soluble in many organic solvents.

Refractive Index

n20/D 1.422(lit.)

SMILES

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C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)C=O

InChI

InChI=1S/C9H4F6O/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-4H

InChIKey

LDWLIXZSDPXYDR-UHFFFAOYSA-N

LogP

3.5366999999999997

Topological Polar Surface Area

17.07 Å²

Hydrogen Bond Donor/Acceptor

0 / 1

Complexity

234

Safety Information

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GHS Hazard Pictograms

H315

H319

H335

Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Hazard Class

Class IRRITANT Class IRRITANT

Sensitiveness

Air Sensitive

Synonyms & References

English

3,5-Bis-trifluoromethylbenzaldehyde
3,5-bis-trifluoromethyl-benzaldehyde
3,5-Di(Trifluoromethyl)benzaldhyde
InChI=1/C9H4F6O/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-4H
3,5-bis(trifluoromethyl) benzaldehyde
MFCD00010206
Z1187714399
CK2110
BIS-(Trifluoromethyl)benzaldehyde
EN300-76113
3,5-di(Trifluoromethyl)benzaldehyde
3,5-bis-(Trifluoromethyl)benzaldehyde
DTXSID80193141
J-650269
SCHEMBL66819
3,5-bis-trifluoromethyl benzaldehyde
FT-0614449
3,5-bis-(trifluoromethyl)-benzaldehyde
PS-7563
AC-3824
A6723
B1751
3,5-Bistrifluoromethylbenzaldehyde
F0001-1131
3,5-bis(trifluoromethyl)-benzaldehyde
3,5-bis(trifluoromethyl)benz aldehyde
CS-W007425
3,5-Bis(trifluoromethyl)benzaldehyde, 97%
Benzaldehyde, 3,5-bis(trifluoromethyl)-
AB01024
AKOS005063745

MDL Number

MFCD00010206

Customs Code

2913000090

FAQ

What are the physical and chemical properties of 3,5-Bis(trifluoromethyl)benzaldehyde (CAS: 401-95-6)?

3,5-Bis(trifluoromethyl)benzaldehyde (CAS: 401-95-6) is a crystalline compound with a molecular weight of approximately 233.12 g/mol. It has a low solubility in water but is more soluble in organic solvents like ethanol and acetonitrile. It is highly reactive, particularly towards nucleophiles and reducing agents due to the presence of trifluoromethyl groups.

How is 3,5-Bis(trifluoromethyl)benzaldehyde (CAS: 401-95-6) typically synthesized?

3,5-Bis(trifluoromethyl)benzaldehyde is typically synthesized through a multistep process involving the formation of 3,5-bis(trifluoromethyl)benzyl bromide followed by reductive amination. The reaction often uses palladium-based catalysts and involves high yields and good selectivity.

What industries use 3,5-Bis(trifluoromethyl)benzaldehyde (CAS: 401-95-6)?

3,5-Bis(trifluoromethyl)benzaldehyde (CAS: 401-95-6) is used in various industries, including pharmaceuticals for the synthesis of complex organic molecules, and in the polymer industry for making specialized polymers. It also finds applications in the production of sensors and semiconductors.

What precautions should be taken when handling 3,5-Bis(trifluoromethyl)benzaldehyde (CAS: 401-95-6)?

When handling 3,5-Bis(trifluoromethyl)benzaldehyde (CAS: 401-95-6), it is essential to use personal protective equipment (PPE) including gloves, safety goggles, and a lab coat. Work should be conducted in a fume hood to minimize exposure. Spills should be cleaned up using appropriate absorbents, and the area should be well-ventilated. Always refer to the Safety Data Sheet (SDS) for detailed information on handling and storage.