2,5-bis(trifluoromethyl)terephthalic acid - ≥96% , CAS No.366008-67-5

CAS: 366008-67-5 Cat. No.: B303562 Molecular Weight: 302.13 EC Number: 963-261-8

GRADE & PURITY ≥96%

Synonyms

DTXSID70732705 | YSWG139 | AS-64864 | 2,5-Bis(trifluoromethyl)benzene-1,4-dicarboxylic acid | 2,5-bis(trifluoromethyl)terephthalic acid | E83876 | 2,5-bis(trifluoromethyl)terephthalicacid | SCHEMBL3036944 | YIAGLTIEICXRQF-UHFFFAOYSA-L | YIAGLTIEICXRQF-UHF

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

DTXSID70732705 | YSWG139 | AS-64864 | 2, 5-Bis(trifluoromethyl)benzene-1, 4-dicarboxylic acid | 2, 5-bis(trifluoromethyl)terephthalic acid | E83876 | 2, 5-bis(trifluoromethyl)terephthalicacid | SCHEMBL3036944 | YIAGLTIEICXRQF-UHFFFAOYSA-L | YIAGLTIEICXRQF-UHF

Specifications & Purity

≥96%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 504771765
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771765
• Canonical Smiles: C1=C(C(=CC(=C1C(F)(F)F)C(=O)O)C(F)(F)F)C(=O)O
• IUPAC Name: 2,5-bis(trifluoromethyl)terephthalic acid
• InChIKey: YIAGLTIEICXRQF-UHFFFAOYSA-N
• INCHI: 1S/C10H4F6O4/c11-9(12,13)5-1-3(7(17)18)6(10(14,15)16)2-4(5)8(19)20/h1-2H,(H,17,18)(H,19,20)
• Isomeric SMILES: C1=C(C(=CC(=C1C(F)(F)F)C(=O)O)C(F)(F)F)C(=O)O
• Molecular Weight: 302.13
• Reaxy-Rn: 10019360
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10019360&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Phthalic acid and derivatives
          • Level6 P-phthalic acid and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Phthalic acid and derivatives
• Direct Parent: P-phthalic acid and derivatives
• Alternative Parents: Trifluoromethylbenzenes Benzoic acids Benzoyl derivatives Carboxylic acids Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Para_phthalic_acid - Trifluoromethylbenzene - Benzoic acid - Benzoyl - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-phthalic acid and derivatives. These are compounds containing a benzene ring bearing a carboxylic acid group at ring carbon atoms 1 and 4.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Boil Point(°C): 348.0±42.0℃(Predicted)
• Melt Point(°C): 230℃ (decomp)
• Molecular Weight: 302.130 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 2
• Exact Mass: 302.001 Da
• Monoisotopic Mass: 302.001 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 364.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Yong Wang, Tong Li, Libo Li, Rui-Biao Lin, Xiaoxia Jia, Zeyu Chang, Hui-Min Wen, Xiao-Ming Chen, Jinping Li.  (2023)  Construction of Fluorinated Propane-Trap in Metal–Organic Frameworks for Record Polymer-Grade Propylene Production under High Humidity Conditions.  ADVANCED MATERIALS,  35  (14): (2207955).  [PMID:36659826] [10.1002/adma.202207955]

2. Jian Li, Shuai-Bing Ma, De-Sheng Wei, Wan-Yi Lan, Ting-Ting Xu, Yu-Teng Zhang, Nan Lv, Shuang-Bao Li.  (2024)  Trifluoromethyl-functionalized zirconium-based metal-organic cage (ZrT-(CF3)2): An efficient adsorbent for salicylic acid removal.  JOURNAL OF SOLID STATE CHEMISTRY,      [PMID:] [10.1016/j.jssc.2024.125098]

3. Zhongyu Xiao, Xin Liu, Wenjing Zhao, Yang Liu, Quanhua Xie, Zhengkun Wang, Hassan Karimi-Maleh, Qiongyao He, Jianxin He, Nianbing Zhong.  (2026)  A reflective optical fiber sensor for detecting acetic acid concentration using a zirconium-based metal-organic framework UiO-66.  SENSORS AND ACTUATORS B-CHEMICAL,      [PMID:] [10.1016/j.snb.2026.139487]

4. Wenji Zheng, Yuliang Tao, Fengting Yao, Zhixu Yun, Miao Yu, Xiaobin Jiang, Gaohong He.  (2026)  Interfacial fusion engineered fluorinated UiO-66-based mixed matrix membranes: Enhanced He/CH4 separation.  JOURNAL OF MEMBRANE SCIENCE,      [PMID:] [10.1016/j.memsci.2026.125300]