5,5'-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,2'-bithiophene - ≥98% , CAS No.239075-02-6

CAS: 239075-02-6 Cat. No.: B152913 Molecular Weight: 418.18

GRADE & PURITY ≥98%

Synonyms

2,2'-Bithiophene-5,5'-diboronic acid bis(pinacol) ester, 97% | 2,2'-Bithiophene-5,5'-diboronic acid, bis(pinacol) ester | J-015270 | B3363 | AB29821 | DTXSID60449037 | SCHEMBL390494 | 2,2'-([2,2'-Bithiophene]-5,5'-diyl)bis(4,4,5,5-tetramethyl-1,3,2-dioxab

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2, 2'-Bithiophene-5, 5'-diboronic acid bis(pinacol) ester, 97% | 2, 2'-Bithiophene-5, 5'-diboronic acid, bis(pinacol) ester | J-015270 | B3363 | AB29821 | DTXSID60449037 | SCHEMBL390494 | 2, 2'-([2, 2'-Bithiophene]-5, 5'-diyl)bis(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxab

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504765758
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765758
• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(S2)C3=CC=C(S3)B4OC(C(O4)(C)C)(C)C
• IUPAC Name: 4,4,5,5-tetramethyl-2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]thiophen-2-yl]-1,3,2-dioxaborolane
• InChIKey: XWWXVHGWYCXJCJ-UHFFFAOYSA-N
• INCHI: 1S/C20H28B2O4S2/c1-17(2)18(3,4)24-21(23-17)15-11-9-13(27-15)14-10-12-16(28-14)22-25-19(5,6)20(7,8)26-22/h9-12H,1-8H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(S2)C3=CC=C(S3)B4OC(C(O4)(C)C)(C)C
• WGK Germany: 3
• Molecular Weight: 418.18
• Reaxy-Rn: 9287556
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9287556&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Bi- and oligothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Bi- and oligothiophenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Bi- and oligothiophenes
• Alternative Parents: 2,5-disubstituted thiophenes Heteroaromatic compounds Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Organooxygen compounds Organometalloid compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Bithiophene - 2,5-disubstituted thiophene - Heteroaromatic compound - Thiophene - 1,3,2-dioxaborolane - Boronic acid ester - Boronic acid derivative - Oxacycle - Organic metalloid salt - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organic metalloid moeity - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as bi- and oligothiophenes. These are organic compounds containing two or more linked thiophene rings. Thiophene is a five-member aromatic ring with one sulfur and four carbon atoms.
• 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

• Solubility: Soluble in Acetone
• Melt Point(°C): 204.0 to 212.0 °C
• Molecular Weight: 418.200 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 418.162 Da
• Monoisotopic Mass: 418.162 Da
• Topological Polar Surface Area: 93.400 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 529.000
• 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