Potassium trifluoro({4-[methoxy(methyl)carbamoyl]phenyl})boranuide - ≥97% , CAS No.1644635-87-9

CAS: 1644635-87-9 Cat. No.: P964184 Peso molecular: 271.09 PubChem CID: 71306522

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: [B-](C1=CC=C(C=C1)C(=O)N(C)OC)(F)(F)F.[K+]
• IUPAC Name: potassium;trifluoro-[4-[methoxy(methyl)carbamoyl]phenyl]boranuide
• InChIKey: BPTJRBANGJZYBR-UHFFFAOYSA-N
• INCHI: 1S/C9H10BF3NO2.K/c1-14(16-2)9(15)7-3-5-8(6-4-7)10(11,12)13;/h3-6H,1-2H3;/q-1;+1
• Isómeros SMILES: [B-](C1=CC=C(C=C1)C(=O)N(C)OC)(F)(F)F.[K+]
• PubChem CID: 71306522
• Peso molecular: 271.09

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids and derivatives
• Alternative Parents: Benzoyl derivatives Boronic acid derivatives Organic metalloid salts Organic metal halides Carboxylic acids and derivatives Organooxygen compounds Organonitrogen compounds Organometalloid compounds Organic potassium salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid or derivatives - Benzoyl - Boronic acid derivative - Organic metal halide - Carboxylic acid derivative - Organic alkali metal salt - Organic metalloid salt - Organic nitrogen compound - Organic oxygen compound - Organic potassium salt - Organic salt - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Hydrocarbon derivative - Organic oxide - Organic cation - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring.
• 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

Propiedades químicas y físicas

• Peso molecular: 271.090 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 271.039 Da
• Monoisotopic Mass: 271.039 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 257.000
• 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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