4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)-1H-pyrazole - ≥97% , CAS No.1046831-98-4

CAS: 1046831-98-4 Cat. No.: H626659 Peso molecular: 262.04 Número EC: 819-017-7 PubChem CID: 57346402

GRADE & PURITY ≥97%

Synonyms

C71187 | FT-0738346 | SB21891 | 1-(Trifluoromethyl)pyrazole-4-boronic Acid Pinacol Ester | EN300-705945 | AKOS016011891 | SY028449 | SCHEMBL2752557 | 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)-1H-pyrazole | 1-Trifluoromethyl-4-(4,4,5,5-te

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Sinónimos

C71187 | FT-0738346 | SB21891 | 1-(Trifluoromethyl)pyrazole-4-boronic Acid Pinacol Ester | EN300-705945 | AKOS016011891 | SY028449 | SCHEMBL2752557 | 4-(tetramethyl-1, 3, 2-dioxaborolan-2-yl)-1-(trifluoromethyl)-1H-pyrazole | 1-Trifluoromethyl-4-(4, 4, 5, 5-te

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Argon charged

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

• Sonrisas canónicas: B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)C(F)(F)F
• IUPAC Name: 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)pyrazole
• InChIKey: XSEKRLJMLMNHNU-UHFFFAOYSA-N
• INCHI: 1S/C10H14BF3N2O2/c1-8(2)9(3,4)18-11(17-8)7-5-15-16(6-7)10(12,13)14/h5-6H,1-4H3
• Isómeros SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)C(F)(F)F
• CAS alternativo: 1046831-98-4
• PubChem CID: 57346402
• 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 Trihalomethanes 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 - Pyrazole - Heteroaromatic compound - Trihalomethane - Oxacycle - Azacycle - Organic metalloid salt - Organoheterocyclic compound - Organic nitrogen compound - Alkyl fluoride - Organooxygen compound - Organonitrogen compound - Organofluoride - Organic metalloid moeity - Organohalogen compound - Hydrocarbon derivative - Halomethane - Alkyl halide - Organic oxygen 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

• Sensibilidad: Air sensitive；Heat sensitive
• Peso molecular: 262.040 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 262.11 Da
• Monoisotopic Mass: 262.11 Da
• Topological Polar Surface Area: 36.300 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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