2,5-Bis(2,2,2-trifluoroethoxy)benzoic Acid - ≥98% , CAS No.35480-52-5

CAS: 35480-52-5 Cat. No.: B120065 Molecular Weight: 318.17 EC Number: 609-132-9

GRADE & PURITY ≥98%

Synonyms

SCHEMBL978291 | Flecainide Acetate Imp. D (EP); 2,5-Bis(2,2,2-trifluoroethoxy)benzoic Acid; Flecainide Acetate Impurity D; Flecainide Impurity D | FLECAINIDE ACID | 2,5-bis(2,2,2-trifluoroethoxy)benzoic Acid | FT-0639262 | 2,5-di-(2,2,2-trifluoroethoxy)be

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SCHEMBL978291 | Flecainide Acetate Imp. D (EP); 2, 5-Bis(2, 2, 2-trifluoroethoxy)benzoic Acid; Flecainide Acetate Impurity D; Flecainide Impurity D | FLECAINIDE ACID | 2, 5-bis(2, 2, 2-trifluoroethoxy)benzoic Acid | FT-0639262 | 2, 5-di-(2, 2, 2-trifluoroethoxy)be

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488192773
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192773
• Canonical Smiles: C1=CC(=C(C=C1OCC(F)(F)F)C(=O)O)OCC(F)(F)F
• IUPAC Name: 2,5-bis(2,2,2-trifluoroethoxy)benzoic acid
• InChIKey: YPGYLCZBZKRYQJ-UHFFFAOYSA-N
• INCHI: 1S/C11H8F6O4/c12-10(13,14)4-20-6-1-2-8(7(3-6)9(18)19)21-5-11(15,16)17/h1-3H,4-5H2,(H,18,19)
• Isomeric SMILES: C1=CC(=C(C=C1OCC(F)(F)F)C(=O)O)OCC(F)(F)F
• Alternate CAS: 35480-52-5
• Molecular Weight: 318.17
• Reaxy-Rn: 2949342
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2949342&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids
• Alternative Parents: Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid - Phenoxy compound - Benzoyl - Phenol ether - Alkyl aryl ether - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Alkyl halide - Organooxygen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl 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

• Solubility: Soluble in Methanol
• Melt Point(°C): 123°C
• Molecular Weight: 318.170 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 5
• Exact Mass: 318.033 Da
• Monoisotopic Mass: 318.033 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 354.000
• 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