Dimethyl 2-fluoroterephthalate - ≥96% , CAS No.5292-47-7

CAS: 5292-47-7 Cat. No.: D170809 Molecular Weight: 212.17 EC Number: 226-135-7

GRADE & PURITY ≥96%

Synonyms

Dimethyl fluoroterephthalate | Dimethyl 2-fluoroterephthalate, 96% | DTXSID10200973 | 1,4-dimethyl 2-fluorobenzene-1,4-dicarboxylate | EINECS 226-135-7 | FT-0625056 | 2-fluorobenzene-1,4-dicarboxylic acid dimethyl ester;Dimethyl 2-fluorobenzene-1,4-dicarb

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Dimethyl fluoroterephthalate | Dimethyl 2-fluoroterephthalate, 96% | DTXSID10200973 | 1, 4-dimethyl 2-fluorobenzene-1, 4-dicarboxylate | EINECS 226-135-7 | FT-0625056 | 2-fluorobenzene-1, 4-dicarboxylic acid dimethyl ester;Dimethyl 2-fluorobenzene-1, 4-dicarb

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 488185684
• Canonical Smiles: COC(=O)C1=CC(=C(C=C1)C(=O)OC)F
• IUPAC Name: dimethyl 2-fluorobenzene-1,4-dicarboxylate
• InChIKey: NCRFSIQSCLJDIC-UHFFFAOYSA-N
• INCHI: 1S/C10H9FO4/c1-14-9(12)6-3-4-7(8(11)5-6)10(13)15-2/h3-5H,1-2H3
• Isomeric SMILES: COC(=O)C1=CC(=C(C=C1)C(=O)OC)F
• WGK Germany: 3
• Molecular Weight: 212.17
• Reaxy-Rn: 2584241
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2584241&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 Phthalate esters
            • Level7 p-Phthalate esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Phthalic acid and derivatives - Phthalate esters
• Direct Parent: p-Phthalate esters
• Alternative Parents: P-phthalic acid and derivatives Benzoic acid esters 3-halobenzoic acids and derivatives 2-halobenzoic acids and derivatives Benzoyl derivatives Fluorobenzenes Dicarboxylic acids and derivatives Aryl fluorides Vinylogous halides Methyl esters Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Para-phthalic acid ester - Para_phthalic_acid - Benzoate ester - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzoyl - Halobenzene - Fluorobenzene - Aryl fluoride - Aryl halide - Dicarboxylic acid or derivatives - Vinylogous halide - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Organofluoride - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-phthalate esters. These are ester derivatives of p-phthalic acids, which are based on a benzene 1,4-dicarboxylic acid skeleton.
• 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

• Melt Point(°C): 81-86℃
• Molecular Weight: 212.170 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 212.048 Da
• Monoisotopic Mass: 212.048 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 254.000
• 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. Ping Xue, Jiming Huang, Liguang Lin, Rong Li, Mi Tang, Zhengbang Wang.  (2021)  Zirconium-based metal-organic framework as an efficiently heterogeneous photocatalyst for oxidation of benzyl halides to aldehydes.  Molecular Catalysis,      [PMID:] [10.1016/j.mcat.2021.111542]

2. Yu Gao, Siyu Liu, Xu Huang, Weiwen Lu, Jian Huang, Hua Zhang, Yong Zhang, Jinhua Wang, Shanshan Xi, Jun Liu, Tao Luo.  (2024)  Efficient and convenient strategy for recovering hexavalent chromium ions from wastewater by a novel photocatalytic iron-based metal-organic frameworks mesh.  NEW JOURNAL OF CHEMISTRY,      [PMID:] [10.1039/D3NJ06000D]

3. Pu Cheng, Xingkai Jia, Shixiang Liu, Hongwei Pan, Yinzhu Jiang, Xuan Zhang.  (2025)  Metal–organic framework-driven composite polymer electrolytes with high lithium mobility for high-safety and high-energy-density lithium batteries.  JOURNAL OF COLLOID AND INTERFACE SCIENCE,      [PMID:40987125] [10.1016/j.jcis.2025.139066]