Potassium 2-fluoro-5-formylphenyltrifluoroborate - ≥95% , CAS No.1012868-70-0

CAS: 1012868-70-0 Cat. No.: P165402 Molecular Weight: 230.01 EC Number: 664-034-3 PubChem CID: 24808870

GRADE & PURITY ≥95%

Synonyms

Borate(1-), trifluoro(2-fluoro-5-formylphenyl)-, potassium (1:1), (T-4)- | POTASSIUM TRIFLUORO(2-FLUORO-5-FORMYLPHENYL)BORANUIDE | potassium;trifluoro-(2-fluoro-5-formylphenyl)boranuide | DTXSID50647409 | Potassium trifluoro(2-fluoro-5-formylphenyl)borate

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

Borate(1-), trifluoro(2-fluoro-5-formylphenyl)-, potassium (1:1), (T-4)- | POTASSIUM TRIFLUORO(2-FLUORO-5-FORMYLPHENYL)BORANUIDE | potassium;trifluoro-(2-fluoro-5-formylphenyl)boranuide | DTXSID50647409 | Potassium trifluoro(2-fluoro-5-formylphenyl)borate

Specifications & Purity

≥95%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488200690
• Canonical Smiles: [B-](C1=C(C=CC(=C1)C=O)F)(F)(F)F.[K+]
• IUPAC Name: potassium;trifluoro-(2-fluoro-5-formylphenyl)boranuide
• InChIKey: HCTPXGYDPRWOOU-UHFFFAOYSA-N
• INCHI: 1S/C7H4BF4O.K/c9-7-2-1-5(4-13)3-6(7)8(10,11)12;/h1-4H;/q-1;+1
• Isomeric SMILES: [B-](C1=C(C=CC(=C1)C=O)F)(F)(F)F.[K+]
• WGK Germany: 3
• PubChem CID: 24808870
• Molecular Weight: 230.01

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoyl derivatives
• Alternative Parents: Benzaldehydes Fluorobenzenes Aryl fluorides Boronic acid derivatives Organic metalloid salts Organic metal halides Organometalloid compounds Organofluorides Organic potassium salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzaldehyde - Benzoyl - Fluorobenzene - Aryl-aldehyde - Halobenzene - Aryl fluoride - Aryl halide - Boronic acid derivative - Organic metal halide - Organic alkali metal salt - Organic metalloid salt - Aldehyde - Organic oxygen compound - Organofluoride - Organic metalloid moeity - Organohalogen compound - Organooxygen compound - Organic salt - Organic potassium salt - Hydrocarbon derivative - Organic oxide - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
• 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): 230-235 °C
• Molecular Weight: 230.010 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 229.993 Da
• Monoisotopic Mass: 229.993 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 199.000
• 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: 2

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