5-(t-Butoxycarbonyl)-4-chloro-2-fluorophenylboronic acid, pinacol ester - ≥96% , CAS No.1218789-89-9

CAS: 1218789-89-9 Cat. No.: T180337 Peso molecular: 356.6 PubChem CID: 46739802

GRADE & PURITY ≥96%

Synonyms

5-(t-butoxycarbonyl)-4-chloro-2-fluorophenylboronic acid, pinacol ester | SY025034 | Benzoic acid, 2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, 1,1-dimethylethyl ester | tert-Butyl2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxa

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

5-(t-butoxycarbonyl)-4-chloro-2-fluorophenylboronic acid, pinacol ester | SY025034 | Benzoic acid, 2-chloro-4-fluoro-5-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)-, 1, 1-dimethylethyl ester | tert-Butyl2-chloro-4-fluoro-5-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxa

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥96%

Nombres e identificadores

• Sonrisas canónicas: B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2F)Cl)C(=O)OC(C)(C)C
• IUPAC Name: tert-butyl 2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• InChIKey: KKEQMRLGGIYNDL-UHFFFAOYSA-N
• INCHI: 1S/C17H23BClFO4/c1-15(2,3)22-14(21)10-8-11(13(20)9-12(10)19)18-23-16(4,5)17(6,7)24-18/h8-9H,1-7H3
• Isómeros SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2F)Cl)C(=O)OC(C)(C)C
• PubChem CID: 46739802
• Peso molecular: 356.6

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 acid esters
• Alternative Parents: 2-halobenzoic acids and derivatives 4-halobenzoic acids and derivatives Benzoyl derivatives Chlorobenzenes Fluorobenzenes Aryl fluorides Aryl chlorides Dioxaborolanes Vinylogous halides Boronic acid esters Carboxylic acid esters Organic metalloid salts Oxacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Organooxygen compounds Organofluorides Organometalloid compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoate ester - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzoyl - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Boronic acid ester - 1,3,2-dioxaborolane - Vinylogous halide - Carboxylic acid ester - Boronic acid derivative - Organoheterocyclic compound - Carboxylic acid derivative - Organic metalloid salt - Oxacycle - Organohalogen compound - Organooxygen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organic metalloid moeity - Organochloride - Organofluoride - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 356.600 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 356.136 Da
• Monoisotopic Mass: 356.136 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 475.000
• 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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