3-[(2,2,3,3-Tetrafluoropropoxy)methyl]benzoic acid - ≥95% , CAS No.438466-00-3

CAS: 438466-00-3 Cat. No.: T1054889 Molecular Weight: 266.192 PubChem CID: 890988

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)C(=O)O)COCC(C(F)F)(F)F
• IUPAC Name: 3-(2,2,3,3-tetrafluoropropoxymethyl)benzoic acid
• InChIKey: UJRKOQZRAZJBIT-UHFFFAOYSA-N
• INCHI: 1S/C11H10F4O3/c12-10(13)11(14,15)6-18-5-7-2-1-3-8(4-7)9(16)17/h1-4,10H,5-6H2,(H,16,17)
• Isomeric SMILES: C1=CC(=CC(=C1)C(=O)O)COCC(C(F)F)(F)F
• PubChem CID: 890988
• Molecular Weight: 266.192

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzylethers
• Alternative Parents: Benzoic acids Benzoyl derivatives Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid or derivatives - Benzoic acid - Benzylether - Benzoyl - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Alkyl halide - Alkyl fluoride - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organohalogen compound - Organofluoride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).
• 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

• Molecular Weight: 266.190 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 266.057 Da
• Monoisotopic Mass: 266.057 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 283.000
• 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