3-Chloro-5-butoxyphenylboronic acid, pinacol ester - ≥98% , CAS No.1218789-45-7

CAS: 1218789-45-7 Cat. No.: C180316 Peso molecular: 310.6 PubChem CID: 46739675

GRADE & PURITY ≥98%

Synonyms

3-Chloro-5-butoxyphenylboronic acid pinacol ester | 1,3,2-Dioxaborolane, 2-(3-butoxy-5-chlorophenyl)-4,4,5,5-tetramethyl- | 1218789-45-7 | AKOS016004583 | 3-Chloro-5-butoxyphenylboronic acid, pinacol ester | DTXSID90675266 | 3-Chloro-5-butoxyphenylboronic

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

3-Chloro-5-butoxyphenylboronic acid pinacol ester | 1, 3, 2-Dioxaborolane, 2-(3-butoxy-5-chlorophenyl)-4, 4, 5, 5-tetramethyl- | 1218789-45-7 | AKOS016004583 | 3-Chloro-5-butoxyphenylboronic acid, pinacol ester | DTXSID90675266 | 3-Chloro-5-butoxyphenylboronic

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2)Cl)OCCCC
• IUPAC Name: 2-(3-butoxy-5-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• InChIKey: ZIURVWZANRFZEF-UHFFFAOYSA-N
• INCHI: 1S/C16H24BClO3/c1-6-7-8-19-14-10-12(9-13(18)11-14)17-20-15(2,3)16(4,5)21-17/h9-11H,6-8H2,1-5H3
• Isómeros SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2)Cl)OCCCC
• PubChem CID: 46739675
• Peso molecular: 310.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Chlorobenzenes Alkyl aryl ethers Aryl chlorides Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Organometalloid compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Boronic acid ester - 1,3,2-dioxaborolane - Boronic acid derivative - Oxacycle - Organic metalloid salt - Organoheterocyclic compound - Ether - Organooxygen compound - Hydrocarbon derivative - Organochloride - Organic metalloid moeity - Organic oxygen compound - Organohalogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with 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: 310.600 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 310.151 Da
• Monoisotopic Mass: 310.151 Da
• Topological Polar Surface Area: 27.700 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 332.000
• 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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