Trifluoroacetic acid-d - ≥99.5 atom% D, used for Trifluoroacetic acid-d may be employed as solvent to investigate the conformations of cyclic peptides by proton NMR spectra. It may be used to compose NMR solvent mixture to investigate the NMR spectra of h

CAS: 599-00-8 Cat. No.: T109783 Molecular Weight: 115.03 Beilstein Registry Number: 1768662 EC Number: 209-961-2

GRADE & PURITY ≥99.5 atom% D

Synonyms

deuterotrifluoroacetic acid | TFA-d | deuterio 2,2,2-trifluoroacetate | Trifluoroethan(²H)oic acid

Storage

Room temperature,Argon charged

Shipped In

Normal

Overview

Trifluoroacetic acid-d is a standard purity solvent suitable for routine NMR analyses (conducted at ambient temperatures where quality is less critical). Trifluoroacetic acid-d is a synthetic reagent having isotopic purity of 99.5atom%D. It undergoes SE′ reaction with (R)-(E)-1,3-diphenyl-3-trimethylsilylpropene, via antistereochemistry to afford (R)-(E)-1,3-diphenylpropene-3-d. Vapor phase dissociation of trifluoroacetic acid-d has been studied.

Specifications

Synonyms

deuterotrifluoroacetic acid | TFA-d | deuterio 2, 2, 2-trifluoroacetate | Trifluoroethan(²H)oic acid

Specifications & Purity

≥99.5 atom% D

Application

Trifluoroacetic acid-d may be employed as solvent to investigate the conformations of cyclic peptides by proton NMR spectra. It may be used to compose NMR solvent mixture to investigate the NMR spectra of high molecular weight polyesters such as polyglyco

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥99.5 atom% D

Names and Identifiers

• Canonical Smiles: C(=O)(C(F)(F)F)O
• IUPAC Name: deuterio 2,2,2-trifluoroacetate
• InChIKey: DTQVDTLACAAQTR-DYCDLGHISA-N
• INCHI: 1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)/i/hD
• Isomeric SMILES: [2H]OC(=O)C(F)(F)F
• WGK Germany: 3
• Alternate CAS: 76-05-1（unlabeled）
• UN Number: 2699
• Molecular Weight: 115.03
• Beilstein: 1768662
• Reaxy-Rn: 742035
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=742035&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Alpha-halocarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Alpha-halocarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Alpha-halocarboxylic acids
• Alternative Parents: Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-halocarboxylic acid - Monocarboxylic acid or derivatives - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl fluoride - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha-halocarboxylic acids. These are carboxylic acids containing a halogen atom bonded to the alpha carbon atom.
• 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

• Solubility: Soluble in water.
• Sensitivity: Hygroscopic
• Refractive Index: 1.3
• Boil Point(°C): 75°C
• Melt Point(°C): -15°C
• Molecular Weight: 115.030 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 114.999 Da
• Monoisotopic Mass: 114.999 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 83.400
• Isotope Atom Count: 1
• 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. Qian Zhang, Ying Li, Shuai Wang, Donghao Gu, Cuihua Zhang, Shihao Xu, Xiaoli Fang, Chenyang Li, Haiqiang Wu, Wei Xiong.  (2023)  Chitosan-based oral nanoparticles as an efficient platform for kidney-targeted drug delivery in the treatment of renal fibrosis.  INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES,      [PMID:38000609] [10.1016/j.ijbiomac.2023.128315]

2. Xiong Zheng, Qiang Shi, Xuzhen Zhang, Wenjian Huang, Zhou Zhang, Bona Ding.  (2023)  The role and mechanism of temporary blocked isocyanate at interface between polyethylene terephthalate high-strength fibers and activation oil.  JOURNAL OF APPLIED POLYMER SCIENCE,      [PMID:] [10.1002/app.54992]

3. Shikun Zhao, Shun Gong, Biao Zhao, Like Hou, Lurong Zhang, Qing Hu, Kai Pan.  (2023)  Mechanism Study of the Polymerization of Polyamide 56: Reaction Kinetics and Process Parameters.  MACROMOLECULAR RAPID COMMUNICATIONS,  44  (24): (2300371).  [PMID:37657922] [10.1002/marc.202300371]

4. Diansong Gan, Yuejun Liu, Tianhui Hu, Shuhong Fan, Xiaochao Liu, Lingna Cui, Ling Yang, Yincai Wu, Lily Chen, Zhixiang Mo.  (2023)  The Investigation of Copolymer Composition Sequence on Non-Isothermal Crystallization Kinetics of Bio-Based Polyamide 56/512.  Polymers,  15  (10): (2345).  [PMID:37242922] [10.3390/polym15102345]

5. Shuhan Hou, Inseob Noh, Xinlu Shi, Yanbin Wang, Hyung Do Kim, Hideo Ohkita, Biaobing Wang.  (2023)  Facile fabrication of flexible superhydrophobic surfaces with high durability and good mechanical strength through embedding silica nanoparticle into polymer substrate by spraying method.  COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS,      [PMID:] [10.1016/j.colsurfa.2023.131181]

6. Xinran Liu, Yu Wang, Yongyan Pang, Xia Dong, Dujin Wang.  (2022)  A rheological method to characterize the molecular weight changes of polyamide 1012 during solid state polymerization.  JOURNAL OF APPLIED POLYMER SCIENCE,  139  (45): (e53131).  [PMID:] [10.1002/app.53131]

7. Xin Tong, Zhao Wang, Mei-Ling Zhang, Xiao-Jun Wang, Gang Zhang, Sheng-Ru Long, Jie Yang.  (2020)  Synthesis, Characterization and Non-Isothermal Crystallization Kinetics of a New Family of Poly (Ether-Block-Amide)s Based on Nylon 10T/10I.  Polymers,  13  (1): (72).  [PMID:33375409] [10.3390/polym13010072]

8. Tao Lei, Liu Ke, Li Taotao, Xiao Ru.  (2019)  Preparation and properties of biobased polyamides based on 1,9-azelaic acid and different chain length diamines.  POLYMER BULLETIN,  77  (3): (1135-1156).  [PMID:] [10.1007/s00289-019-02791-2]

9. Xiansong Wang, Qingyin Wang, Shaoying Liu, Gongying Wang.  (2018)  Biobased copolyesters: Synthesis, structure, thermal and mechanical properties of poly(ethylene 2,5-furandicarboxylate-co-ethylene 1,4-cyclohexanedicarboxylate).  POLYMER DEGRADATION AND STABILITY,      [PMID:] [10.1016/j.polymdegradstab.2018.05.026]

10. Chan Feng, Kun Wang, Yun Lin, Zhiwang Song, Yonglin Lu, Jie Liu, Donglei Zhu, Yongyong Li, Chunyan Dong.  (2018)  Extracellular retention of a cyclopamine nanoformulation leveraging larger size and more negative charge for improved breast cancer treatment.  Journal of Materials Chemistry B,  6  (12): (1834-1843).  [PMID:32254255] [10.1039/C7TB02777J]

11. Lingzhi Zhao, Zhao Li, Liu Zhao, Chenxiao Zhang.  (2017)  In Vivo Determination of Reduced Thiols in Rat Cerebellum Paraflocculus Following Salicylate-Induced Tinnitus by Fluorescence.  ANALYTICAL LETTERS,      [PMID:] [10.1080/00032719.2016.1186170]

12. Jianwei Wang, Xiaojia Lv, Ying Li, Haiqiang Wu, Meiwan Chen, Hua Yu, Jianwei Wu, Chenyang Li, Wei Xiong.  (2024)  A ROS-responsive hydrogel that targets inflamed mucosa to relieve ulcerative colitis by reversing intestinal mucosal barrier loss.  JOURNAL OF CONTROLLED RELEASE,      [PMID:39608456] [10.1016/j.jconrel.2024.11.065]

13. Weikai Han, Weibin Pan, Xianzhang Liu, Hongfeng Xie, Jie Jin, Jinling Liang, Yufeng Zhang, Guojia Huang, Jingshu Wu, Limiao Lin, Yonghang Xu, Yuezhong Meng.  (2024)  Construction of CO2-based thermoplastic elastomer via combining aliphatic polycarbonate and polyamide: A multiblock copolymer PPC-mb-PA6.  JOURNAL OF APPLIED POLYMER SCIENCE,  141  (43): (e56154).  [PMID:] [10.1002/app.56154]

14. Zhaoxuan Feng, Yanan Xu, Wenli Ding, Qingqing Li, Xiaoli Zhao, Xinfeng Wei, Minna Hakkarainen, Mingbo Wu.  (2024)  Nano graphene oxide creates a fully biobased 3D-printed membrane with high-flux and anti-fouling oil/water separation performance.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2024.149603]

15. Xiangyang Chen, Shun Gong, Biao Zhao, Kai Pan.  (2024)  Polyetheramine-Type Semi-Biobased Long-Chain Polyamide 1210 Elastomer: Synthesis, Structure, and Unique Thermal Behavior.  MACROMOLECULAR MATERIALS AND ENGINEERING,      [PMID:] [10.1002/mame.202300426]

16. Bohan Liang, Ke Liu, Junming Dai, Wenxing Chen, Wangyang Lu.  (2024)  Polymer-type flame retardants based on a DOPO derivative for improving the flame retardancy of polyamide 6: Preparation, properties and flame retardancy mode of action.  POLYMER DEGRADATION AND STABILITY,      [PMID:] [10.1016/j.polymdegradstab.2024.110807]

17. Ke Liu, Bohan Liang, Shujuan Zhang, Ruyi Li, Junming Dai, Wangyang Lu.  (2025)  Preparation of a Macromolecular Flame Retardant with a Phosphine Oxide Structure and Its Application in Polyamide 6.  Polymers,  17  (4): (475).  [PMID:40006137] [10.3390/polym17040475]

18. Diansong Gan, Yuejun Liu, Tianhui Hu, Shuhong Fan, Lingna Cui, Guangkai Liao, Zhenyan Xie, Xiaoyu Zhu, Kejian Yang.  (2024)  Pseudo-Eutectic of Isodimorphism to Design Biaxially-Oriented Bio-Based PA56/512 with High Strength, Toughness and Barrier Performances.  Polymers,  16  (8): (1176).  [PMID:38675095] [10.3390/polym16081176]

19. Xiran Shen, Tiantian Wei, Di Liu, Kang Yang, Yangang Jiang, Jianwei Lu, Li Guo.  (2024)  Self-assembled polypeptoid micelles from amphiphilic polypeptoid copolymers for drug delivery.  POLYMER INTERNATIONAL,      [PMID:] [10.1002/pi.6635]

20. Chaoyi Guo, Jie Jiang, Zhihua Zhu, Jinjin Li, Ling Zhao, Zhenhao Xi.  (2024)  Semi-aromatic poly(m-xylylene adipamide-co-isophthalamide) copolyamides (MXD6/I): Effect of isophthalic acid on the thermal, crystallization, mechanical, and barrier properties.  JOURNAL OF APPLIED POLYMER SCIENCE,      [PMID:] [10.1002/app.56089]

21. Yuan Chengke, Li Yingchun, Xue Jianyu, Mi Jia, Wang Yu, Toktarbay Zhexenbek.  (2024)  Temperature-sensitive shape memory polyamide elastomers with tunable segments: achieving excellent performances and application prospects.  Advanced Composites and Hybrid Materials,  7  (6): (1-18).  [PMID:] [10.1007/s42114-024-01064-5]

22. Ke Liu, Junjie Qu, Yanfei Zhou, Yanlu Sun, Bohan Liang, Junming Dai, Wenxing Chen, Wangyang Lu.  (2025)  Synthesis and Characterization of a DOPO-Based Macromolecular Flame Retardant and Its Application on the Flame Retardancy of Polyamide 66.  JOURNAL OF APPLIED POLYMER SCIENCE,      [PMID:] [10.1002/app.57849]

23. Cuihua Zhang, Yawen Yao, Wenqiu Xu, Jieying Zhou, Hua Yu, Ying Li, Wei Xiong.  (2025)  Arginase-1 responsive lipid nanoparticles for cytosolic TNF-α-siRNA release to alleviate colitis.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2025.168039]

24. Yue Li, Chunyin Li, Yan Ren, Wei Zhou, Shilong Yang, Yonggang Lin, Minglong Yuan, Hongli Li, Chuankun Xu.  (2025)  Highly Stretchable and Degradable Bio-based Poly (butanediol 2,5-furandicarboxylate-co-ε-caprolactone): Regulating Structure and Performance via ε-Caprolactone Content.  Materials Today Communications,      [PMID:] [10.1016/j.mtcomm.2025.113879]

25. Jiaxin Tang, Shun Gong, Zihe Zhao, Qing Hu, Chunxiao Ren, Biao Zhao, Kai Pan.  (2025)  Sequential Structure Regulation Toward Bio-Based Polyamide 512 Elastomers: Wide Hardness Range and Adjustable Mechanical Properties.  MACROMOLECULAR CHEMISTRY AND PHYSICS,      [PMID:] [10.1002/macp.202500190]

26. Zicheng Fan, Insub Noh, Changlong Zhuang, Qingqing Liu, Yanbin Wang, Hyung Do Kim, Meng Yue, Hideo Ohkita, Biaobing Wang.  (2023)  A polar polyimide as multifunctional flame retardant for epoxy resin through constructing intimate 3D interpenetrating polymer network.  EUROPEAN POLYMER JOURNAL,      [PMID:] [10.1016/j.eurpolymj.2023.112383]

27. Bingxiao Liu, Yunzhen Zhu, Chen Yang, Liqun Ma, Fuchun Zhang, Mingzheng Hao, Zhongqiang Wang, Lizhen Bai, Jiale An, Dongqi Xiao.  (2025)  Study on the Preparation and Properties of Thermally Conductive Semi-Aromatic Heat-Resistant PA5T-CO-10T/ Hexagonal Boron Nitride Composites.  Polymers,  17  (8): (1031).  [PMID:40284296] [10.3390/polym17081031]

28. Taishun Yang, Qingming Fan, Hao He, Chuang Gao, Zixu Yang, Jing Xu.  (2025)  Closed-loop recycling for poly(ethylene terephthalate) (PET) plastic: depolymerization, monomer separation, and recycled PET (rPET).  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2025.163038]

29. Chenglong Wan, Like Hou, Qing Hu, Zihe Zhao, Yanxia Yang, Biao Zhao, Jianping Deng, Kai Pan.  (2025)  Chain Length Regulation of PA66/PPO-PEO-PPO Multiblock Elastomers: Synthesis, Structure, and Property.  MACROMOLECULAR CHEMISTRY AND PHYSICS,      [PMID:] [10.1002/macp.202400458]

30. Xiaoyan Zhang, Yaozuo Yuan, Yang Liu, Caiyu Zhang, Huiwen Deng, Songzi Jiang, Li Gan, Hui Fu, Xiaojuan Deng, Baoning Su, Jing Zhang, Fan Wu, Xingxiang Lv, Tong Liu, Yang Liu, Taijun Hang, Haiwei Shi.  (2025)  Determination of Ethoxy Content in Ethylcellulose via Relative Quantitative 1H NMR Spectroscopy.  MAGNETIC RESONANCE IN CHEMISTRY,      [PMID:40916349] [10.1002/mrc.70033]

31. Zhao Shikun, Zhang Lurong, Hu Qing, Zhou Yang, Gong Shun, Chen Shangtao, Qin Yawei, Sun Jiangman, Zhao Biao, Pan Kai.  (2025)  Crystallization-mediated clusterization-induced ultralong room-temperature phosphorescence in bio-based polyamide 56.  Science China-Chemistry,      [PMID:] [10.1007/s11426-025-2950-9]

32. Yunqi Xu, Kejian Yang, Wanding Chen, Minghui Wu, Yueshuai Xu, Zhongke Yuan, Zhikun Zheng, Cheng Wang, Xudong Chen.  (2025)  Melt Memory Effect on Biaxially Oriented Random Copolyamides: Direct Evidence for Stretch-Induced Crystal Retention above the Equilibrium Melting Point.  MACROMOLECULES,      [PMID:] [10.1021/acs.macromol.5c01641]

33. Chen Chen, Xiaoyue Yuan, Chunlei Zhu, Zonglin Qiu, Yang Wang, Xin Li, Yuancheng Zhang, Xiaomeng Zhang, Wei Zhao, Peng Fu, Zhe Cui, Xinchang Pang, Minying Liu.  (2026)  Unveiling the Trans-Cis Isomerization Mechanism in Alicyclic PA10C: the Vital Role of Water Cluster and Hydrogen Bonds.  EUROPEAN POLYMER JOURNAL,      [PMID:] [10.1016/j.eurpolymj.2026.114633]