Benzo[b]thiophene-3-boronic acid pinacol ester - ≥98% , CAS No.171364-86-6

CAS: 171364-86-6 Cat. No.: B405356 Molecular Weight: 260.16 EC Number: 893-808-5

GRADE & PURITY ≥98%

Synonyms

SCHEMBL574089 | DTXSID80443173 | 2-Benzo[b]thiophen-3-yl-4,4,5,5-tetramethyl-1,3,2-dioxaboro lane | A881933 | SB34222 | D71590 | Benzo[b]thiophene, 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)- | 1-Benzothiophene-3-boronic Acid Pinacol Ester | LTSGSDOT

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Synonyms

SCHEMBL574089 | DTXSID80443173 | 2-Benzo[b]thiophen-3-yl-4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaboro lane | A881933 | SB34222 | D71590 | Benzo[b]thiophene, 3-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)- | 1-Benzothiophene-3-boronic Acid Pinacol Ester | LTSGSDOT

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504765572
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765572
• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CSC3=CC=CC=C23
• IUPAC Name: 2-(1-benzothiophen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• InChIKey: LTSGSDOTQABJMA-UHFFFAOYSA-N
• INCHI: 1S/C14H17BO2S/c1-13(2)14(3,4)17-15(16-13)11-9-18-12-8-6-5-7-10(11)12/h5-9H,1-4H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CSC3=CC=CC=C23
• Molecular Weight: 260.16
• Reaxy-Rn: 14335525
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14335525&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiophenes
      • Subclass 1-benzothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiophenes
• Subclass: 1-benzothiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzothiophenes
• Alternative Parents: Benzenoids Thiophenes Heteroaromatic compounds Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Organooxygen compounds Organometalloid compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzothiophene - Benzenoid - 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 heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-benzothiophenes. These are aromatic heterocyclic compound containing the Benzo[b]thiophene ring system.
• 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 sensitive；Moisture sensitive
• Melt Point(°C): 79 °C
• Molecular Weight: 260.200 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 260.104 Da
• Monoisotopic Mass: 260.104 Da
• Topological Polar Surface Area: 46.700 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 316.000
• 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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