4,7-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole - ≥95% , CAS No.934365-16-9

CAS: 934365-16-9 Cat. No.: B152841 Molecular Weight: 388.1

GRADE & PURITY ≥95%

Synonyms

SCHEMBL1274759 | SY051399 | 4,7-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole | AMY27122 | MFCD11656086 | 2,1,3-Benzothiadiazole-4,7-bis(boronic acid pinacol ester) | B3573 | BENZO[C][1,2,5]THIADIAZOLE-4,7-DIYLDIBORONIC ACID PINA

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SCHEMBL1274759 | SY051399 | 4, 7-Bis(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)-2, 1, 3-benzothiadiazole | AMY27122 | MFCD11656086 | 2, 1, 3-Benzothiadiazole-4, 7-bis(boronic acid pinacol ester) | B3573 | BENZO[C][1, 2, 5]THIADIAZOLE-4, 7-DIYLDIBORONIC ACID PINA

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488201354
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488201354
• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C3=NSN=C23)B4OC(C(O4)(C)C)(C)C
• IUPAC Name: 4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole
• InChIKey: DHWADSHFLSDMBJ-UHFFFAOYSA-N
• INCHI: 1S/C18H26B2N2O4S/c1-15(2)16(3,4)24-19(23-15)11-9-10-12(14-13(11)21-27-22-14)20-25-17(5,6)18(7,8)26-20/h9-10H,1-8H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C3=NSN=C23)B4OC(C(O4)(C)C)(C)C
• WGK Germany: 3
• Molecular Weight: 388.1
• Reaxy-Rn: 11309839
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11309839&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiadiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiadiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiadiazoles
• Alternative Parents: Benzenoids Thiadiazoles Heteroaromatic compounds Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organometalloid compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2,1,3-benzothiadiazole - Benzenoid - Azole - Boronic acid ester - 1,3,2-dioxaborolane - Thiadiazole - Heteroaromatic compound - Boronic acid derivative - Organic metalloid salt - Azacycle - Oxacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzothiadiazoles. These are heterocyclic aromatic compounds containing a benzene ring fused to a thiadiazole ring. Thiadiazole is a five-membered aromatic heterocycle made up of one sulfur atom and two nitrogen 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 Toluene
• Melt Point(°C): 207-212°C
• Molecular Weight: 388.100 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 388.18 Da
• Monoisotopic Mass: 388.18 Da
• Topological Polar Surface Area: 90.900 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 522.000
• 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

References

1. Xulong Pang, Yong Li, Xiaofu Wu, Bingmiao Zhang, Ming Hao, Yan Zhu, Yi Zhang, Chuanjiang Qin, Hongmei Zhan, Chuanli Qin.  (2023)  Phosphate ester functionalized fluorene-benzothiadiazole alternating copolymer/hydroxylated g-C3N4 heterojunctions for efficient hydrogen evolution under visible-light irradiation.  JOURNAL OF COLLOID AND INTERFACE SCIENCE,      [PMID:37659309] [10.1016/j.jcis.2023.08.153]

2. Qiu Zhuang, Hao Chen, Chaofan Zhang, Siyao Cheng, Wei Dong, Aming Xie.  (2022)  Rapid chromium reduction by metal-free organic polymer photocatalysis via molecular engineering.  JOURNAL OF HAZARDOUS MATERIALS,      [PMID:35452994] [10.1016/j.jhazmat.2022.128938]

3. Xingyun Li, Bin Han, Yaojie Xu, Xiao Liu, Chunhui Zhao, Jun Xu.  (2021)  Conjugated polymer coating enabled light-resistant black phosphorus with enhanced stability.  Nanoscale Advances,  3  (19): (5650-5655).  [PMID:36133262] [10.1039/D1NA00403D]