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3,5-Bis(trifluoromethyl)benzaldehyde

CAS：401-95-6
MW:242.12
MF：C9H4F6O

3,5-Bis(trifluoromethyl)benzaldehyde, with the chemical formula C9H4F6O and CAS registry number 401-95-6, is a compound known for its applications in various chemical processes. This white solid, also referred to as 3,5-Bis(trifluoromethyl)benzaldehyde, is characterized by its trifluoromethyl and benzaldehyde functional groups. It is commonly used as a building block in the synthesis of pharmaceuticals and agrochemicals, offering a versatile platform for the introduction of trifluoromethyl groups into different molecules. Additionally, it exhibits strong electron-withdrawing properties, making it useful in the design of organic materials and catalysts. Overall, 3,5-Bis(trifluoromethyl)benzaldehyde is a valuable compound in the field of organic chemistry.

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Names and ldentifier
Properties
Use and Manufacturing
Safety and Handling
Msds
NMR Spectrum
Other Information
Computational chemical data
Related Questions
Realated Product Infomation

1. Names and Identifiers

1.1 Name: 3,5-Bis(trifluoromethyl)benzaldehyde

1.2 Synonyms: 3,5-(Trifluoromethyl)benzaldehyde; 3,5-Ditrifluoromethylbenzaldehyde; Benzaldehyde, 3,5-bis(trifluoromethyl)-;

1.3 CAS No.: 401-95-6

1.4 CID: 136247

1.5 EINECS: 257-356-7

1.6 Molecular Formula: C9H4F6O

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

1.8 InChkey: LDWLIXZSDPXYDR-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)C=O

1.10 Isomers Smiles: C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)C=O

2. Properties

2.1 Appearance: Clear colorless to yellow Liquid

2.2 Storage: Air Sensitive. Store under Argon. Ambient temperatures.

2.3 Chemical Properties: clear colorless to yellow liquid 3,5-Bis(trifluoromethyl)benzaldehyde Preparation Products And Raw materials Preparation Products

2.4 Color/Form: Clear colorless to yellow

2.5 Water Solubility: Insoluble in water. soluble in many organic solvents.

3. Use and Manufacturing

3.1 Description

3,5-Bis(trifluoromethyl)benzaldehyde, with the chemical formula C9H4F6O, has the CAS number 401-95-6. It appears as a white solid with a strong, pungent odor. The basic structure of 3,5-Bis(trifluoromethyl)benzaldehyde consists of a benzene ring with two trifluoromethyl groups and an aldehyde group attached. This compound is sparingly soluble in water. Safety information regarding 3,5-Bis(trifluoromethyl)benzaldehyde is not available.

Applicable Fields

3,5-Bis(trifluoromethyl)benzaldehyde is used in the field of organic synthesis. Its purpose in this field involves its ability to serve as a building block for the synthesis of various compounds. The mechanism of action in organic synthesis involves its reactivity as an aldehyde, allowing it to participate in various chemical reactions to form new compounds.

Storage

ConditionsStore in a cool and dry place.

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4. Safety and Handling

4.1 Safety: Hazard Codes:Xi,Xn
Risk Statements:36/37/38-22
36/37/38:Irritating to eyes, respiratory system and skin
22:Harmful if swallowed
Safety Statements:26-36-37/39
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36:Wear suitable protective clothing
37/39:Wear suitable protective clothing, gloves and eye/face protection
WGK Germany:3
HazardClass:IRRITANT
Hazard Note:Irritant

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4.2 Sensitive: Air Sensitive

4.3 Specification: clear colorless to yellow liquid
Safety Statements:26-36-37/39
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36:Wear suitable protective clothing
37/39:Wear suitable protective clothing, gloves and eye/face protection

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : in CDCl3

13C NMR : Predict

1H NMR : 400 MHz in CDCl3

1H NMR : Predict

Predict 1H proton NMR

Mass

Mass spectrum (electron ionization)

7. Synthesis Route

401-95-6Total: 12 Synthesis Route

785-56-8 107 Suppliers

401-95-6 134 Suppliers

402-31-3 188 Suppliers

401-95-6 134 Suppliers

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8. Precursor and Product

precursor:

68-12-2

785-56-8

27126-93-8

725-89-3

328-70-1

402-31-3

1002717-47-6

175135-01-0

32707-89-4

product:

685503-45-1

228107-82-2

620533-92-8

511256-36-3

85068-34-4

902492-10-8

85068-29-7

826994-13-2

32707-89-4

21221-93-2

9. Computed Properties

Molecular Weight：242.12g/mol
Molecular Formula：C₉H₄F₆O
Compound Is Canonicalized：True
XLogP3-AA：242.01663372
Monoisotopic Mass：242.01663372
Complexity：234
Rotatable Bond Count：1
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：7
Topological Polar Surface Area：17.1
Heavy Atom Count：：16
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint：AAADcYBwIcAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGwAAAAAADACgmBIwAIAAAACIAihSgAACAAAkAAAAiAEAAMgIIDKAFRCAIQAggAAIiYcIiECOAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

10.Other Information

Usage: 3,5-Bis(trifluoromethyl)benzaldehyde was used in the synthesis of a series of meso-3,5-bis(trifluoromethyl)phenyl-substituted expanded porphyrins.

11. Toltal 126 Suppliers View more

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Weifang Xingbei International Trade Co., Ltd

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Hebei Yanxi Chemical Co.,Ltd

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12. Related Questions

: How to Synthesize 3,5-Bis(trifluoromethyl)benzaldehyde and Its ApplicationsBackground and Overview[1] 3,5-Bis(trifluoromethyl)benzaldehyde is an organic intermediate that can be obtained by oxidizing 3,5-bis(trifluoromethyl)benzyl alcohol. It has been reported in the literat..

13. Realated Product Infomation