3-(Trifluoromethyl)-1H-pyrazole-4-boronic acid pinacol ester - ≥97% , CAS No.1218790-40-9

CAS: 1218790-40-9 Cat. No.: T166555 Peso molecular: 262.04 Número EC: 694-050-6 PubChem CID: 45933666

GRADE & PURITY ≥97%

Synonyms

1218790-40-9|4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1H-pyrazole|3-(Trifluoromethyl)-1H-pyrazole-4-boronic acid, pinacol ester|3-(Trifluoromethyl)-1h-pyrazole-4-boronic acid pinacol ester|4-(4,4,5,5-tetramethyl-1,3,2-dioxaborol

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

1218790-40-9 | 4-(4, 4, 5, 5-Tetramethyl-1, 3, 2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1H-pyrazole | 3-(Trifluoromethyl)-1H-pyrazole-4-boronic acid, pinacol ester | 3-(Trifluoromethyl)-1h-pyrazole-4-boronic acid pinacol ester | 4-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborol

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 504770660
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770660
• Sonrisas canónicas: B1(OC(C(O1)(C)C)(C)C)C2=C(NN=C2)C(F)(F)F
• IUPAC Name: 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)-1H-pyrazole
• InChIKey: WHYPQJYBTNZKBY-UHFFFAOYSA-N
• INCHI: 1S/C10H14BF3N2O2/c1-8(2)9(3,4)18-11(17-8)6-5-15-16-7(6)10(12,13)14/h5H,1-4H3,(H,15,16)
• Isómeros SMILES: B1(OC(C(O1)(C)C)(C)C)C2=C(NN=C2)C(F)(F)F
• WGK Alemania: 1
• PubChem CID: 45933666
• Peso molecular: 262.04

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Boronic acid derivatives
      • Subclass Boronic acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Boronic acid derivatives
• Subclass: Boronic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Boronic acid esters
• Alternative Parents: Pyrazoles Heteroaromatic compounds Dioxaborolanes Oxacyclic compounds Organic metalloid salts Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organometalloid compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Azole - Boronic acid ester - 1,3,2-dioxaborolane - Heteroaromatic compound - Pyrazole - Oxacycle - Organoheterocyclic compound - Organic metalloid salt - Azacycle - Organooxygen compound - Organonitrogen compound - Organofluoride - Organic metalloid moeity - Organohalogen compound - Hydrocarbon derivative - Organic oxygen compound - Alkyl fluoride - Alkyl halide - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as boronic acid esters. These are compounds comprising the boronic acid ester functional group RN(X)OR' (R,R'=alkyl, aryl; X= any O, N, Hal residue).
• 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: 262.040 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 262.11 Da
• Monoisotopic Mass: 262.11 Da
• Topological Polar Surface Area: 47.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 320.000
• 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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