3-Butoxy-5-(methoxycarbonyl)phenylboronic acid, pinacol ester - ≥96% , CAS No.1218789-66-2

CAS: 1218789-66-2 Cat. No.: B180329 Molecular Weight: 334.2 PubChem CID: 46739693

GRADE & PURITY ≥96%

Synonyms

AKOS016004632 | 3-Butoxy-5-(methoxycarbonyl)phenylboronic acid, pinacol ester | MFCD12546598 | Methyl3-butoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate | Methyl 3-butoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate | BS-21121 | 12

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS016004632 | 3-Butoxy-5-(methoxycarbonyl)phenylboronic acid, pinacol ester | MFCD12546598 | Methyl3-butoxy-5-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)benzoate | Methyl 3-butoxy-5-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)benzoate | BS-21121 | 12

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2)OCCCC)C(=O)OC
• IUPAC Name: methyl 3-butoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• InChIKey: YVQOJFRMGGKLDD-UHFFFAOYSA-N
• INCHI: 1S/C18H27BO5/c1-7-8-9-22-15-11-13(16(20)21-6)10-14(12-15)19-23-17(2,3)18(4,5)24-19/h10-12H,7-9H2,1-6H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2)OCCCC)C(=O)OC
• PubChem CID: 46739693
• Molecular Weight: 334.2

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Methyl esters Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Organometalloid compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoate ester - Phenoxy compound - Benzoyl - Phenol ether - Alkyl aryl ether - Boronic acid ester - Methyl ester - 1,3,2-dioxaborolane - Boronic acid derivative - Carboxylic acid ester - Oxacycle - Organic metalloid salt - Carboxylic acid derivative - Organoheterocyclic compound - Ether - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Organic metalloid moeity - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 334.200 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 334.195 Da
• Monoisotopic Mass: 334.195 Da
• Topological Polar Surface Area: 54.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 421.000
• 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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