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2,6-BIS(TRIFLUOROMETHYL)BENZOIC ACID

CAS：24821-22-5
MW:258.119
MF：C9H4F6O2

2,6-BIS(TRIFLUOROMETHYL)BENZOIC ACID, with the chemical formula C9H4F6O2 and CAS registry number 24821-22-5, is a compound known for its applications in various chemical processes. This white solid, also referred to as 2,6-Bis(trifluoromethyl)benzoic acid, is characterized by its trifluoromethyl and benzoic acid functional groups. It is commonly used as a building block in the synthesis of pharmaceuticals, agrochemicals, and specialty chemicals. 2,6-BIS(TRIFLUOROMETHYL)BENZOIC ACID exhibits strong acidity and can be used as a catalyst or reagent in various reactions. It is also known for its high thermal stability and resistance to oxidation. Overall, 2,6-BIS(TRIFLUOROMETHYL)BENZOIC ACID is a valuable compound in the field of organic chemistry, offering a versatile platform for the introduction of trifluoromethyl and benzoic acid moieties into different molecules.

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

1. Names and Identifiers

1.1 Name: 2,6-BIS(TRIFLUOROMETHYL)BENZOIC ACID

1.2 Synonyms: 2,6-BIS(TRIFLUOROMETHYL)BENZOIC ACID; 2,6-bis(trifluoromethyl)benzoicacid; 2,6-DI(TRIFLUOROMETHYL)BENZOIC ACID; Benzoic acid, 2,6-bis(trifluoromethyl)-; BUTTPARK 44\01-73; EINECS 246-479-1; FXFFR BVQ CXFFF; MFCD00000376; RARECHEM AL BO 0513; TIMTEC-BB SBB000962;

1.3 CAS No.: 24821-22-5

1.4 CID: 90618

1.5 EINECS: 246-479-1

1.6 Molecular Formula: C9H4F6O2

1.7 Inchi: InChI=1S/C9H4F6O2/c10-8(11,12)4-2-1-3-5(9(13,14)15)6(4)7(16)17/h1-3H,(H,16,17)

1.8 InChkey: XZNLSDPNMNWCRE-UHFFFAOYSA-N

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

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

2. Properties

2.1 Appearance: White Crystalline Powder

2.2 Storage: Ambient temperatures.

2.3 Chemical Properties: white crystalline powder 2,6-BIS(TRIFLUOROMETHYL)BENZOIC ACIDSupplier

2.4 Color/Form: White

2.5 pKa: 2.27±0.50(Predicted)

2.6 Water Solubility: soluble in water.

3. Safety and Handling

3.1 Safety: Safety information of 2,6-BIS(TRIFLUOROMETHYL)BENZOIC ACID (24821-22-5):
Hazard Codes: Xi
Risk Statements: 36/37/38
R36/37/38: Irritating to eyes, respiratory system and skin
Safety Statements: 26-36/37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection
WGK Germany: 3
Hazard Note: Irritant

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4. 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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5. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

Mass spectrum (electron ionization)

6. Synthesis Route

24821-22-5Total: 4 Synthesis Route

42175-48-4

24821-22-5 39 Suppliers

124-38-9 151 Suppliers

402-31-3 188 Suppliers

24821-22-5 39 Suppliers

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7. Precursor and Product

precursor:

124-38-9

402-31-3

42175-48-4

product:

152211-16-0

34060-79-2

8. Computed Properties

Molecular Weight：258.119g/mol
Molecular Formula：C₉H₄F₆O₂
Compound Is Canonicalized：True
Exact Mass：3.2
XLogP3-AA：258.01154834
Monoisotopic Mass：258.01154834
Complexity：273
Rotatable Bond Count：1
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：8
Topological Polar Surface Area：37.3
Heavy Atom Count：：17
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：AAADcYBwMcAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGwAACAAADACAmBAwCIAAAgCIAiDSCAACAAAkAAAIiAEACMgIJjKAFRCAcQAkwAEImQeIyOCOgAACAAAQAAAAAAQAACAAAAAAAAAAAA==

9.Other Information

Usage: 2,6-Bis(trifluoromethyl)benzoic acid is used as an organic intermediate in synthesis. It is also used as a pharmaceutical intermediate and organic intermediate in chemical synthesis.

10. Toltal 36 Suppliers View more