Methyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]benzoate - ≥98% , CAS No.1365271-42-6

CAS: 1365271-42-6 Cat. No.: M181316 Molecular Weight: 298.2 PubChem CID: 70699724

GRADE & PURITY ≥98%

Synonyms

1365271-42-6|Methyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]benzoate|Methyl 4'-fluoro-3'-(trifluoromethyl)-[1,1'-biphenyl]-4-carboxylate|FPIJQZDDAVVHKQ-UHFFFAOYSA-N|DTXSID60742838|Methyl4'-fluoro-3'-(trifluoromethyl)-[1,1'-biphenyl]-4-carboxylate|MFCD216097

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1365271-42-6 | Methyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]benzoate | Methyl 4'-fluoro-3'-(trifluoromethyl)-[1, 1'-biphenyl]-4-carboxylate | FPIJQZDDAVVHKQ-UHFFFAOYSA-N | DTXSID60742838 | Methyl4'-fluoro-3'-(trifluoromethyl)-[1, 1'-biphenyl]-4-carboxylate | MFCD216097

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC=C(C=C1)C2=CC(=C(C=C2)F)C(F)(F)F
• IUPAC Name: methyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]benzoate
• InChIKey: FPIJQZDDAVVHKQ-UHFFFAOYSA-N
• INCHI: 1S/C15H10F4O2/c1-21-14(20)10-4-2-9(3-5-10)11-6-7-13(16)12(8-11)15(17,18)19/h2-8H,1H3
• Isomeric SMILES: COC(=O)C1=CC=C(C=C1)C2=CC(=C(C=C2)F)C(F)(F)F
• PubChem CID: 70699724
• Molecular Weight: 298.2

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Trifluoromethylbenzenes Benzoic acid esters Benzoyl derivatives Fluorobenzenes Aryl fluorides Methyl esters Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - Trifluoromethylbenzene - Benzoate ester - Benzoic acid or derivatives - Benzoyl - Halobenzene - Fluorobenzene - Aryl fluoride - Aryl halide - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Organohalogen compound - Organofluoride - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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: 298.230 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 298.062 Da
• Monoisotopic Mass: 298.062 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 361.000
• 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