5-Cyanothiophene-2-boronic acid pinacol ester - ≥96% , CAS No.676501-85-2

CAS: 676501-85-2 Cat. No.: T589854 Molecular Weight: 235.11 EC Number: 820-242-8 PubChem CID: 45790727

GRADE & PURITY ≥96%

Synonyms

AKOS005256229 | STL554746 | DTXSID20672329 | AS-42819 | 5-Cyanothiophene-2-boronic acid pinacol ester | Z1692482570 | 5-(TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)THIOPHENE-2-CARBONITRILE | 5-Cyanothiophene-2-boronic acid pinacol ester, 97% | (5-CYANOTHIOPHEN-2

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

AKOS005256229 | STL554746 | DTXSID20672329 | AS-42819 | 5-Cyanothiophene-2-boronic acid pinacol ester | Z1692482570 | 5-(TETRAMETHYL-1, 3, 2-DIOXABOROLAN-2-YL)THIOPHENE-2-CARBONITRILE | 5-Cyanothiophene-2-boronic acid pinacol ester, 97% | (5-CYANOTHIOPHEN-2

Specifications & Purity

≥96%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 504770651
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770651
• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(S2)C#N
• IUPAC Name: 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carbonitrile
• InChIKey: LKRPJAKTFWEYGA-UHFFFAOYSA-N
• INCHI: 1S/C11H14BNO2S/c1-10(2)11(3,4)15-12(14-10)9-6-5-8(7-13)16-9/h5-6H,1-4H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(S2)C#N
• PubChem CID: 45790727
• Molecular Weight: 235.11

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiophenes
      • Subclass 2,5-disubstituted thiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiophenes
• Subclass: 2,5-disubstituted thiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 2,5-disubstituted thiophenes
• Alternative Parents: Heteroaromatic compounds Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Nitriles Organooxygen compounds Organometalloid compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,5-disubstituted thiophene - Boronic acid ester - 1,3,2-dioxaborolane - Heteroaromatic compound - Boronic acid derivative - Carbonitrile - Nitrile - Organic metalloid salt - Oxacycle - Organonitrogen compound - Organic metalloid moeity - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Cyanide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2,5-disubstituted thiophenes. These are organic compounds containing a thiophene that is disubstituted at the C-2, and C5-positions.
• 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

• Sensitivity: light＆moisture sensitive
• Molecular Weight: 235.110 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 235.084 Da
• Monoisotopic Mass: 235.084 Da
• Topological Polar Surface Area: 70.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 320.000
• 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