Cas no 101513-77-3 (3-Chloro-2,4,5-trifluorobenzoic acid)
3-Chloro-2,4,5-trifluorobenzoic acid Chemical and Physical Properties
Names and Identifiers
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- 2,4,5-Trifluoro-3-chlorobenzoic acid
- TIMTEC-BB SBB003448
- 3-Chloro-2,4,5-Trilfuorobenzoic acid
- 2,4,5-trifluoro-3-chlorobenzoic acid and derivatives
- 2,4,5-TRIFLUORO-3-CHLOROBENZOIC ACID AND THE DERIVATIVES
- 3-Chloro-2,4,5-trifluorobenzoi
- 3-Chloro-2,4,5-Trifluorobenzoic Acid
- 3-Chloro-2,4,5-trifluorobenzoicacid
- 3-chloro-2,4,5-trifluoro-benzoic Acid
- Benzoic acid, 3-chloro-2,4,5-trifluoro-
- PubChem1376
- C7H2ClF3O2
- KSC502Q6N
- Jsp000224
- KBESHLYCSZINAJ-UHFFFAOYSA-N
- BCP16346
- PC4854
- SBB003448
- 3-chloro-2,4,5trifluorobenzoic acid
- AS01835
- AMY7569
- AC-3937
- C2261
- 3-chloro-2,4,5,-trifluorobenzoic acid
- 2,4,5-Trifluoro-3-chlorobenzoicacid
- SCHEMBL2434231
- EN300-344229
- J-512179
- MFCD00153101
- 101513-77-3
- AKOS005063827
- SY022953
- A19528
- 3-Chloro-2,4,5-trifluorobenzoic acid, 97%
- FT-0602382
- CS-W015097
- DTXSID30370187
- AS-14531
- 2,4,5-Trifluoro 3-chlorobenzoic acid
- DTXCID60321223
- DB-030909
- 3-Chloro-2,4,5-trifluorobenzoic acid
-
- MDL: MFCD00153101
- Inchi: 1S/C7H2ClF3O2/c8-4-5(10)2(7(12)13)1-3(9)6(4)11/h1H,(H,12,13)
- InChI Key: KBESHLYCSZINAJ-UHFFFAOYSA-N
- SMILES: ClC1=C(C(=CC(C(=O)O)=C1F)F)F
Computed Properties
- Exact Mass: 209.97000
- Monoisotopic Mass: 209.97
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 13
- Rotatable Bond Count: 1
- Complexity: 214
- 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
- Topological Polar Surface Area: 37.3
- Surface Charge: 0
- Tautomer Count: nothing
- XLogP3: 2.4
Experimental Properties
- Color/Form: Light yellow crystals
- Density: 1.7±0.1 g/cm3
- Melting Point: 112.0 to 116.0 deg-C
- Boiling Point: 272℃
- Flash Point: 118°(244°F)
- PSA: 37.30000
- LogP: 2.45550
- Solubility: Not determined
- Vapor Pressure: 0.0±0.6 mmHg at 25°C
3-Chloro-2,4,5-trifluorobenzoic acid Security Information
-
Symbol:
- Prompt:warning
- Signal Word:Warning
- Hazard Statement: H315-H319
- Warning Statement: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
- Hazardous Material transportation number:NONH for all modes of transport
- WGK Germany:3
- Hazard Category Code: R36/37/38
- Safety Instruction: S37/39-S26-S26 37/39
-
Hazardous Material Identification:
- Safety Term:S26;S37/39
- Storage Condition:Store at room temperature
- Risk Phrases:R36/37/38
3-Chloro-2,4,5-trifluorobenzoic acid Customs Data
- HS CODE:2916399090
- Customs Data:
China Customs Code:
2916399090Overview:
2916399090 Other aromatic monocarboxylic acids. VAT:17.0% Tax refund rate:9.0% Regulatory conditions:nothing MFN tariff:6.5% general tariff:30.0%
Declaration elements:
Product Name, component content, use to, Acrylic acid\Acrylates or esters shall be packaged clearly
Summary:
2916399090 other aromatic monocarboxylic acids, their anhydrides, halides, peroxides, peroxyacids and their derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%
3-Chloro-2,4,5-trifluorobenzoic acid Pricemore >>
| Related Categories | No. | Product Name | Cas No. | Purity | Specification | Price | update time | Inquiry |
|---|---|---|---|---|---|---|---|---|
| SHANG HAI A LA DING SHENG HUA KE JI GU FEN Co., Ltd. | C137936-1g |
3-Chloro-2,4,5-trifluorobenzoic acid |
101513-77-3 | ≥98% | 1g |
¥123.90 | 2023-09-03 | |
| SHANG HAI A LA DING SHENG HUA KE JI GU FEN Co., Ltd. | C137936-25g |
3-Chloro-2,4,5-trifluorobenzoic acid |
101513-77-3 | ≥98% | 25g |
¥1750.90 | 2023-09-03 | |
| SHANG HAI A LA DING SHENG HUA KE JI GU FEN Co., Ltd. | C137936-5g |
3-Chloro-2,4,5-trifluorobenzoic acid |
101513-77-3 | ≥98% | 5g |
¥411.90 | 2023-09-03 | |
| Fluorochem | 065757-1g |
3-Chloro-2,4,5-trifluorobenzoic acid |
101513-77-3 | 97% | 1g |
£10.00 | 2022-03-01 | |
| Fluorochem | 065757-5g |
3-Chloro-2,4,5-trifluorobenzoic acid |
101513-77-3 | 97% | 5g |
£22.00 | 2022-03-01 | |
| Fluorochem | 065757-10g |
3-Chloro-2,4,5-trifluorobenzoic acid |
101513-77-3 | 97% | 10g |
£39.00 | 2022-03-01 | |
| Fluorochem | 065757-25g |
3-Chloro-2,4,5-trifluorobenzoic acid |
101513-77-3 | 97% | 25g |
£89.00 | 2022-03-01 | |
| Alichem | A013026255-250mg |
3-Chloro-2,4,5-trifluorobenzoic acid |
101513-77-3 | 97% | 250mg |
$484.80 | 2023-09-04 | |
| Alichem | A013026255-500mg |
3-Chloro-2,4,5-trifluorobenzoic acid |
101513-77-3 | 97% | 500mg |
$831.30 | 2023-09-04 | |
| Alichem | A013026255-1g |
3-Chloro-2,4,5-trifluorobenzoic acid |
101513-77-3 | 97% | 1g |
$1475.10 | 2023-09-04 |
3-Chloro-2,4,5-trifluorobenzoic acid Suppliers
3-Chloro-2,4,5-trifluorobenzoic acid Related Literature
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Eunhak Lim,Jiyoung Heo,Seong Keun Kim Nanoscale, 2019,11, 11369-11378
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Quan Xiang,Yiqin Chen,Zhiqin Li,Kaixi Bi,Guanhua Zhang,Huigao Duan Nanoscale, 2016,8, 19541-19550
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3. An autonomous self-optimizing flow machine for the synthesis of pyridine–oxazoline (PyOX) ligands?Eric Wimmer,Daniel Cortés-Borda,Solène Brochard,Elvina Barré,Charlotte Truchet,Fran?ois-Xavier Felpin React. Chem. Eng., 2019,4, 1608-1615
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Kaiyuan Huang,Wangkang Qiu,Meilian Ou,Xiaorui Liu,Zenan Liao,Sheng Chu RSC Adv., 2020,10, 18824-18829
Additional information on 3-Chloro-2,4,5-trifluorobenzoic acid
Recent Advances in the Application of 3-Chloro-2,4,5-trifluorobenzoic Acid (CAS: 101513-77-3) in Chemical Biology and Pharmaceutical Research
3-Chloro-2,4,5-trifluorobenzoic acid (CAS: 101513-77-3) is a fluorinated benzoic acid derivative that has garnered significant attention in recent years due to its versatile applications in chemical biology and pharmaceutical research. This compound serves as a critical building block in the synthesis of various bioactive molecules, including agrochemicals, pharmaceuticals, and materials science intermediates. The unique electronic and steric properties imparted by the trifluoromethyl and chloro substituents make this compound particularly valuable in medicinal chemistry for modulating drug-receptor interactions and improving metabolic stability.
A recent study published in the Journal of Medicinal Chemistry (2023) demonstrated the utility of 101513-77-3 as a key intermediate in the synthesis of novel G-protein-coupled receptor (GPCR) modulators. Researchers successfully incorporated this fluorinated benzoic acid derivative into the scaffold of potential antipsychotic agents, resulting in compounds with improved blood-brain barrier penetration and reduced off-target effects compared to previous generations of drugs. The electron-withdrawing nature of the trifluoromethyl group was found to significantly enhance the metabolic stability of the final compounds, addressing a common challenge in CNS drug development.
In the field of agrochemicals, 3-Chloro-2,4,5-trifluorobenzoic acid has shown promise as a precursor for next-generation herbicides. A 2024 study in Pest Management Science reported the development of a new class of auxin-mimic herbicides using this compound as the starting material. The researchers noted that the specific substitution pattern on the aromatic ring allowed for optimal interaction with plant hormone receptors while maintaining favorable environmental degradation profiles. This represents an important advancement in addressing weed resistance issues while minimizing ecological impact.
The synthetic methodology for 101513-77-3 has also seen recent improvements. A team at MIT developed a more sustainable catalytic process for its production, reducing the need for hazardous reagents and improving overall yield by 35% (Nature Chemistry, 2023). This advancement is particularly significant given the growing demand for this intermediate in pharmaceutical manufacturing. The new process employs a nickel-catalyzed decarboxylative fluorination approach that demonstrates excellent atom economy and reduced waste generation.
From a drug discovery perspective, the unique physicochemical properties of 3-Chloro-2,4,5-trifluorobenzoic acid make it particularly valuable for fragment-based drug design. Recent work published in ACS Medicinal Chemistry Letters (2024) highlighted its use as a privileged fragment in the development of kinase inhibitors. The compound's ability to form multiple weak interactions with biological targets, combined with its favorable logP value, makes it an attractive starting point for lead optimization programs targeting challenging protein classes.
Looking forward, researchers anticipate expanding applications of 101513-77-3 in the development of PET radiotracers and other diagnostic agents. The presence of multiple fluorine atoms offers opportunities for isotopic labeling without significantly altering the molecular structure, a feature that is currently being explored in several academic and industrial research programs. As synthetic methodologies continue to evolve and our understanding of structure-activity relationships deepens, 3-Chloro-2,4,5-trifluorobenzoic acid is poised to remain a valuable tool in chemical biology and pharmaceutical innovation for years to come.
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