(2-(Methoxycarbonyl)-3-(trifluoromethyl)phenyl)boronic acid - ≥96% , CAS No.1150114-32-1

CAS: 1150114-32-1 Cat. No.: M1065816 Molecular Weight: 247.97 PubChem CID: 46738974

GRADE & PURITY ≥96%

Storage

Room temperature

Specifications

Specifications & Purity

≥96%

Storage

Room temperature

Purity

≥96%

Names and Identifiers

• Canonical Smiles: B(C1=C(C(=CC=C1)C(F)(F)F)C(=O)OC)(O)O
• IUPAC Name: [2-methoxycarbonyl-3-(trifluoromethyl)phenyl]boronic acid
• InChIKey: QYLNVMDKWLXRDV-UHFFFAOYSA-N
• INCHI: 1S/C9H8BF3O4/c1-17-8(14)7-5(9(11,12)13)3-2-4-6(7)10(15)16/h2-4,15-16H,1H3
• Isomeric SMILES: B(C1=C(C(=CC=C1)C(F)(F)F)C(=O)OC)(O)O
• PubChem CID: 46738974
• Molecular Weight: 247.97

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 acid esters
• Alternative Parents: Trifluoromethylbenzenes Benzoyl derivatives Methyl esters Boronic acids Organic metalloid salts Organooxygen compounds Organometalloid compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Trifluoromethylbenzene - Benzoyl - Methyl ester - Carboxylic acid ester - Boronic acid - Boronic acid derivative - Organic metalloid salt - Carboxylic acid derivative - Alkyl fluoride - Organooxygen compound - Organofluoride - Organic metalloid moeity - Organohalogen compound - Organic oxide - Organic oxygen compound - Alkyl halide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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: 247.970 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 248.047 Da
• Monoisotopic Mass: 248.047 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 282.000
• 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

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