Cas no 213598-05-1 (Benzoic acid,3-(2,2,2-trifluoroacetyl)-)
Benzoic acid, 3-(2,2,2-trifluoroacetyl)- is a fluorinated aromatic compound featuring a trifluoroacetyl substituent at the meta position relative to the carboxylic acid group. This structural configuration imparts unique reactivity, making it a valuable intermediate in organic synthesis, particularly for the introduction of trifluoromethyl-containing moieties. The electron-withdrawing nature of the trifluoroacetyl group enhances the acidity of the benzoic acid functionality, facilitating its use in coupling reactions and derivatization processes. Its high purity and stability under standard conditions ensure consistent performance in pharmaceutical and agrochemical applications. The compound’s well-defined synthetic pathway allows for scalable production, meeting rigorous industrial standards.
213598-05-1 structure
Product Name:Benzoic acid,3-(2,2,2-trifluoroacetyl)-
CAS No:213598-05-1
MF:C9H5F3O3
MW:218.129413366318
MDL:MFCD13173376
CID:242706
PubChem ID:22597704
Update Time:2025-10-10
Benzoic acid,3-(2,2,2-trifluoroacetyl)- Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid,3-(2,2,2-trifluoroacetyl)-
- Benzoicacid, 3-(trifluoroacetyl)- (9CI)
- 3-(2,2,2-trifluoroacetyl)benzoic acid
- DS-8984
- AKOS023102492
- 3-(2, 2, 2-trifluoroacetyl)benzoic acid
- W17816
- CHEMBL582901
- CS-0188235
- 213598-05-1
- DTXSID40626748
- SCHEMBL6295066
- MFCD13173376
- 3-(2,2,2-trifluoroacetyl)benzoicacid
- Benzoic acid, 3-(trifluoroacetyl)- (9CI)
- 3-(Trifluoroacetyl)benzoic acid
- A911550
- BENZOIC ACID, 3-(TRIFLUOROACETYL)-
- DB-274499
-
- MDL： MFCD13173376
- Inchi： 1S/C9H5F3O3/c10-9(11,12)7(13)5-2-1-3-6(4-5)8(14)15/h1-4H,(H,14,15)
- InChI Key： UQADNFKCBLPCTM-UHFFFAOYSA-N
- SMILES： FC(C(C1C=CC=C(C(=O)O)C=1)=O)(F)F
Computed Properties
- Exact Mass: 218.01905
- Monoisotopic Mass: 218.01907850g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 15
- Rotatable Bond Count: 3
- Complexity: 272
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.7
- Topological Polar Surface Area: 54.4?2
Experimental Properties
- PSA: 54.37
Benzoic acid,3-(2,2,2-trifluoroacetyl)- Security Information
- Signal Word：Warning
- Hazard Statement： H302-H315-H319-H335
- Warning Statement： P261-P305+P351+P338
- Storage Condition：Sealed in dry,Room Temperature
Benzoic acid,3-(2,2,2-trifluoroacetyl)- Pricemore >>
| Related Categories | No. | Product Name | Cas No. | Purity | Specification | Price | update time | Inquiry |
|---|---|---|---|---|---|---|---|---|
| Matrix Scientific | 188100-500mg |
3-(2,2,2-Trifluoroacetyl)benzoic acid |
213598-05-1 | 500mg |
$630.00 | 2023-09-10 | ||
| Matrix Scientific | 188100-1g |
3-(2,2,2-Trifluoroacetyl)benzoic acid |
213598-05-1 | 1g |
$1126.00 | 2023-09-10 | ||
| Matrix Scientific | 188100-5g |
3-(2,2,2-Trifluoroacetyl)benzoic acid |
213598-05-1 | 5g |
$3450.00 | 2023-09-10 | ||
| Chemenu | CM251332-1g |
3-(2,2,2-Trifluoroacetyl)benzoic acid |
213598-05-1 | 95% | 1g |
$729 | 2021-08-04 | |
| Alichem | A019098057-100mg |
3-(2,2,2-Trifluoroacetyl)benzoic acid |
213598-05-1 | 95% | 100mg |
$200.85 | 2023-09-02 | |
| Alichem | A019098057-250mg |
3-(2,2,2-Trifluoroacetyl)benzoic acid |
213598-05-1 | 95% | 250mg |
$308.88 | 2023-09-02 | |
| Alichem | A019098057-1g |
3-(2,2,2-Trifluoroacetyl)benzoic acid |
213598-05-1 | 95% | 1g |
$795.60 | 2023-09-02 | |
| eNovation Chemicals LLC | Y1081862-250mg |
Benzoic acid, 3-(trifluoroacetyl)- (9CI) |
213598-05-1 | 95% | 250mg |
$105 | 2024-06-06 | |
| Chemenu | CM251332-1g |
3-(2,2,2-Trifluoroacetyl)benzoic acid |
213598-05-1 | 95% | 1g |
$729 | 2023-03-05 | |
| Apollo Scientific | PC201194-100mg |
3-(2,2,2-Trifluoroacetyl)benzoic acid |
213598-05-1 | 95+% | 100mg |
￡324.00 | 2025-02-21 |
Benzoic acid,3-(2,2,2-trifluoroacetyl)- Related Literature
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Chandran Rajendran,Govindaswamy Satishkumar,Charlotte Lang,Eric M. Gaigneaux Catal. Sci. Technol., 2020,10, 2583-2592
-
Supaporn Sawadjoon,Joseph S. M. Samec Org. Biomol. Chem., 2011,9, 2548-2554
-
Huabin Zhang,Shaowu Du CrystEngComm, 2014,16, 4059-4068
-
Dhamodaran Manikandan,S. Amirthapandian,I. S. Zhidkov,A. I. Kukharenko,S. O. Cholakh,Ramaswamy Murugan Phys. Chem. Chem. Phys., 2018,20, 6500-6514
-
Muniyandi Sankaralingam,So Hyun Jeon,Yong-Min Lee,Mi Sook Seo,Wonwoo Nam Dalton Trans., 2016,45, 376-383
213598-05-1 (Benzoic acid,3-(2,2,2-trifluoroacetyl)-) Related Products
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- 898787-14-9(Ethyl 4-(2,2,2-trifluoroacetyl)benzoate)
- 62263-11-0(methyl 3-(trifluoroacetyl)benzoate)
- 203124-56-5(2-(2,2,2-trifluoroacetyl)benzoic Acid)
- 107745-32-4(2,2,2-trifluoro-1-4-(methoxymethyl)phenylethan-1-one)
- 193418-14-3( )
- 58808-59-6(4-(trifluoroacetyl)benzoic acid)
- 100656-08-4(2,2,2-Trifluoro-1-2-(hydroxymethyl)phenylethan-1-one)
- 898787-11-6(3-Carboethoxy-2,2,2-Trifluoroacetophenone)
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