4-Methylnaphthalene-1-boronic acid, pinacol ester - ≥98% , CAS No.627526-50-5

CAS: 627526-50-5 Cat. No.: M185649 Molecular Weight: 268.2 EC Number: 193-457-1

GRADE & PURITY ≥98%

Synonyms

W17847 | SCHEMBL5784395 | 4,4,5,5-tetramethyl-2-(4-methyl-naphthalen-1-yl)-[1,3,2]dioxaborolane | AS-55706 | CAB52650 | A928513 | Z1336745246 | DTXSID10623704 | 4-METHYLNAPHTHALENE-1-BORONIC ACID, PINACOL ESTER | RSCPKFFLZXEPLB-UHFFFAOYSA-N | 1,3,2-Dioxab

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

W17847 | SCHEMBL5784395 | 4, 4, 5, 5-tetramethyl-2-(4-methyl-naphthalen-1-yl)-[1, 3, 2]dioxaborolane | AS-55706 | CAB52650 | A928513 | Z1336745246 | DTXSID10623704 | 4-METHYLNAPHTHALENE-1-BORONIC ACID, PINACOL ESTER | RSCPKFFLZXEPLB-UHFFFAOYSA-N | 1, 3, 2-Dioxab

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504769170
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769170
• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C3=CC=CC=C23)C
• IUPAC Name: 4,4,5,5-tetramethyl-2-(4-methylnaphthalen-1-yl)-1,3,2-dioxaborolane
• InChIKey: RSCPKFFLZXEPLB-UHFFFAOYSA-N
• INCHI: 1S/C17H21BO2/c1-12-10-11-15(14-9-7-6-8-13(12)14)18-19-16(2,3)17(4,5)20-18/h6-11H,1-5H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C3=CC=CC=C23)C
• Molecular Weight: 268.2
• Reaxy-Rn: 10442465
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10442465&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Organooxygen compounds Organometalloid compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthalene - 1,3,2-dioxaborolane - Boronic acid ester - Boronic acid derivative - Oxacycle - Organic metalloid salt - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organic metalloid moeity - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• 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: 268.200 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 268.163 Da
• Monoisotopic Mass: 268.163 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 350.000
• 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

XLogP3