tert-Butyl 2,2,2-trichloroacetimidate(TBTA) - ≥97% , CAS No.98946-18-0

CAS: 98946-18-0 Cat. No.: T122559 Molecular Weight: 218.51 Beilstein Registry Number: 1770049 EC Number: 629-631-5

GRADE & PURITY ≥97%

Synonyms

TBTA | tert-Butyl 2,2,2-trichloroacetimidate, purum, >=97.0% (GC) | J-524416 | t-Butyl trichioroacetimidate | tert-Butyl 2,2,2-trichloroacetimidate purum | GS-3508 | tert-butyl 2,2,2-trichloroethanimidate | tert-butyltrichloroacetimidate | AM20120401 | SC

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Used in the conversion of alcohols and carboxylic acids to their respective ethers and esters.

Specifications

Synonyms

TBTA | tert-Butyl 2, 2, 2-trichloroacetimidate, purum, >=97.0% (GC) | J-524416 | t-Butyl trichioroacetimidate | tert-Butyl 2, 2, 2-trichloroacetimidate purum | GS-3508 | tert-butyl 2, 2, 2-trichloroethanimidate | tert-butyltrichloroacetimidate | AM20120401 | SC

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504761185
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761185
• Canonical Smiles: CC(C)(C)OC(=N)C(Cl)(Cl)Cl
• IUPAC Name: tert-butyl 2,2,2-trichloroethanimidate
• InChIKey: CQXDYHPBXDZWBA-UHFFFAOYSA-N
• INCHI: 1S/C6H10Cl3NO/c1-5(2,3)11-4(10)6(7,8)9/h10H,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=N)C(Cl)(Cl)Cl
• WGK Germany: 3
• UN Number: 1993
• Molecular Weight: 218.51
• Beilstein: 1770049
• Reaxy-Rn: 1770049

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboximidic acids and derivatives
      • Subclass Imidoesters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboximidic acids and derivatives
• Subclass: Imidoesters
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidoesters
• Alternative Parents: Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Imido ester - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as imidoesters. These are organic ester derivatives of imidic acid. They have the general structure ROC(CR')=NR\", where R=organyl group, R'-R\"= H or organyl group.
• 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

• Sensitivity: Moisture Sensitive,Heat Sensitive
• Refractive Index: 1.456
• Flash Point(°F): 131 °F
• Flash Point(°C): 55 °C
• Boil Point(°C): 65°C/11mmHg
• Melt Point(°C): 21°C
• Molecular Weight: 218.500 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 216.983 Da
• Monoisotopic Mass: 216.983 Da
• Topological Polar Surface Area: 33.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 156.000
• 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. Gan Lu, Jiang Qiwei, Huang Dong, Wu Xueji, Zhu Xinying, Wang Lei, Xie Wei, Huang Jialuo, Fan Runzhu, Jing Yihang, Tang Guihua, Li Xiang David, Guo Jianping, Yin Sheng.  (2024)  A natural small molecule alleviates liver fibrosis by targeting apolipoprotein L2.  Nature Chemical Biology,      [PMID:39103634] [10.1038/s41589-024-01704-3]

2. Qingchi Wang, Yuhang Luo, Yi Xin, Yuanxiang Jin, Guiling Yang, Quanbin Zhang, Zhengshun Wen.  (2025)  Global immunostimulatory mechanisms of a high-branched glycogen from Glyptocidaris crenularis eggs in RAW264.7 macrophages via BONCAT-based nascent proteomics.  CARBOHYDRATE POLYMERS,      [PMID:41116584] [10.1016/j.carbpol.2025.124473]

3. Yaan Zhang, Tingyu Zhou, Zhuxin She, Wei Feng, AnJie Ju, Yi Li, Yuanyuan Liu.  (2025)  Glycan gold nanoparticles as a multifunctional probe for dissecting binding mechanism of concanavalin A.  Results in Chemistry,      [PMID:] [10.1016/j.rechem.2025.102892]

4. Haojie Gu, Yuting Jiang, Zhongyuan Cai, Shengxiang Fu, Yingzi Cao, Xiaomin Fu, Na Li, Li Liu, Chunchao Xia, Su Lui, Bin Song, Qiyong Gong, Hua Ai.  (2026)  Macrocyclic Pyclen-Based Hybrid Nanoprobes for Magnetic Resonance Imaging of Sentinel Lymph Node Metastasis.  ACS Applied Materials & Interfaces,      [PMID:41493179] [10.1021/acsami.5c22527]