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2,4-BIS(TRIFLUOROMETHYL)BENZOIC ACID

CAS：32890-87-2
MW:258.119
MF：C9H4F6O2

2,4-BIS(TRIFLUOROMETHYL)BENZOIC ACID, with the chemical formula C9H4F6O2 and CAS registry number 32890-87-2, is a compound known for its applications in various chemical processes. This white crystalline solid, also referred to as 2,4-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 and agrochemicals, offering a versatile platform for the introduction of trifluoromethyl groups into different molecules. 2,4-BIS(TRIFLUOROMETHYL)BENZOIC ACID exhibits strong acidity and can be used as a catalyst or reagent in various reactions. It is important to handle this compound with caution, as it may cause irritation to the skin, eyes, and respiratory system. Overall, 2,4-BIS(TRIFLUOROMETHYL)BENZOIC ACID plays a significant role in the field of organic chemistry and offers valuable opportunities for the development of new compounds with unique properties.

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Names and ldentifier
Properties
Msds
NMR Spectrum
Computational chemical data
Related Questions
Realated Product Infomation

1. Names and Identifiers

1.1 Name: 2,4-BIS(TRIFLUOROMETHYL)BENZOIC ACID

1.2 Synonyms: 2,4-BIS(TRIFLUOROMETHYL)BENZOIC ACID; 2,4-DI(TRIFLUOROMETHYL)BENZOIC ACID; 4-Carboxy-alpha,alpha,alpha,alpha',alpha',alpha'-hexafluoro-m-xylene; Benzoicacid,2,4-bis(trifluoroMethyl)-; RARECHEM AL BO 0512;

1.3 CAS No.: 32890-87-2

1.4 CID: 141752

1.5 Molecular Formula: C9H4F6O2

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

1.7 InChkey: JTOIZLCQNWWDCN-UHFFFAOYSA-N

1.8 Canonical Smiles: C1=CC(=C(C=C1C(F)(F)F)C(F)(F)F)C(=O)O

1.9 Isomers Smiles: C1=CC(=C(C=C1C(F)(F)F)C(F)(F)F)C(=O)O

2. Properties

2.1 Appearance: Almost white Crystalline Powder

2.2 Storage: Ambient temperatures.

2.3 Chemical Properties: white to light yellow crystal powder 2,4-BIS(TRIFLUOROMETHYL)BENZOIC ACIDSupplier

2.4 Color/Form: Almost white

2.5 Water Solubility: slightly soluble in Water

3. 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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4. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

5. Synthesis Route

32890-87-2Total: 5 Synthesis Route

124-38-9 151 Suppliers

402-31-3 188 Suppliers

32890-87-2 28 Suppliers

124-38-9 151 Suppliers

402-31-3 188 Suppliers

32890-87-2 28 Suppliers

725-89-3 172 Suppliers

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6. Precursor and Product

precursor:

124-38-9

1191-47-5

402-31-3

7. 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：295
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：AAADcYBwMcAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGwAACAAADACAmBAwCIAAAgCIAiDSCAACAAAkAAAIiAEACMgIJjKAFRCAcQAkwAEImYeIyPCOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

8. Toltal 26 Suppliers View more

Baoji Guokang Healthchem co.,ltd

^1YR

Tel: Update Time:2024/11/15

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Nanjing Norris-Pharm Technology Co., Ltd.

Tel: Update Time:2023/09/25

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Hangzhou Share Chemical Co., Ltd

Tel: Update Time:2019/02/23

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Pure Chemistry Scientific Inc.

Tel: Update Time:2019/02/25

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Changzhou Ansciep Chemical Co.,Ltd.

Tel: Update Time:2019/02/25

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9. Related Questions

: What is 2,4-BIS(TRIFLUOROMETHYL)BENZOIC ACID?2,4-BIS(TRIFLUOROMETHYL)BENZOIC ACID is a fluorinated benzoic acid with the chemical formula C9H4F6O2. Due to the presence of a carboxylic group in its structure, it exhibits certain acidity and can u..

10. Realated Product Infomation