2,5-Bis(5-terc-butil-benzoxazol-2-il)tiofeno - ≥99% , CAS No.7128-64-5

CAS: 7128-64-5 Cat. No.: B103121 Peso molecular: 430.56 Beilstein Registry Number: 631803 Número EC: 230-426-4

GRADE & PURITY ≥99%

Synonyms

BBOT

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

BBOT

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥99%

Nombres e identificadores

• Pubchem Sid: 488189325
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189325
• Sonrisas canónicas: CC(C)(C)C1=CC2=C(C=C1)OC(=N2)C3=CC=C(S3)C4=NC5=C(O4)C=CC(=C5)C(C)(C)C
• IUPAC Name: 5-tert-butyl-2-[5-(5-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole
• InChIKey: AIXZBGVLNVRQSS-UHFFFAOYSA-N
• INCHI: 1S/C26H26N2O2S/c1-25(2,3)15-7-9-19-17(13-15)27-23(29-19)21-11-12-22(31-21)24-28-18-14-16(26(4,5)6)8-10-20(18)30-24/h7-14H,1-6H3
• Isómeros SMILES: CC(C)(C)C1=CC2=C(C=C1)OC(=N2)C3=CC=C(S3)C4=NC5=C(O4)C=CC(=C5)C(C)(C)C
• WGK Alemania: 1
• RTECS: DM4888332
• Peso molecular: 430.56
• Beilstein: 631803
• Reaxy-Rn: 631803
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=631803&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzoxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzoxazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazoles
• Alternative Parents: 2,5-disubstituted thiophenes Benzenoids Oxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazole - 2,5-disubstituted thiophene - Benzenoid - Azole - Oxazole - Thiophene - Heteroaromatic compound - Oxacycle - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoxazoles. These are organic compounds containing a benzene fused to an oxazole ring Oxazole is five-membered aromatic ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively.
• 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

Propiedades químicas y físicas

• Solubilidad: Soluble in acetone and toluene. Insoluble in water.
• Punto de fusión (°C): 199-201°C
• Peso molecular: 430.600 g/mol
• XLogP3: 8.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 430.171 Da
• Monoisotopic Mass: 430.171 Da
• Topological Polar Surface Area: 80.300 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 590.000
• 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

Referencias

1. Shuqiang Peng, Qiuquan Guo, Naveen Thirunavukkarasu, Yanling Zheng, Zian Wang, Longhui Zheng, Lixin Wu, Zixiang Weng.  (2022)  Tailoring of photocurable ionogel toward high resilience and low hysteresis 3D printed versatile porous flexible sensor.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2022.135593]

2. Chen Yisheng, Huang Caihong, Xu Xueming.  (2021)  HPTLC-Densitometry Screening and Mass Identification of Fluorescent Whitening Agents Contamination in Cereal Flour.  Food Analytical Methods,  14  (4): (814-822).  [PMID:] [10.1007/s12161-020-01935-9]

3. Shuqiang Peng, Yuewei Li, Lixin Wu, Jie Zhong, Zixiang Weng, Longhui Zheng, Zhi Yang, Jia-Tao Miao.  (2020)  3D Printing Mechanically Robust and Transparent Polyurethane Elastomers for Stretchable Electronic Sensors.  ACS Applied Materials & Interfaces,      [PMID:31927985] [10.1021/acsami.9b20631]

4. Qingxin Jin, Chengyun Wang, Han Wu, Xin Luo, Jiaqi Li, Guangmeng Ma, Yu Li, Chunyi Luo, Fawei Guo, Yu Long.  (2024)  3D Printing of Capacitive Pressure Sensors with Tuned Wide Detection Range and High Sensitivity Inspired by Bio-Inspired Kapok Structures.  MACROMOLECULAR RAPID COMMUNICATIONS,      [PMID:38325804] [10.1002/marc.202300668]

5. Yisheng Chen, Xingjun Xi.  (2024)  Bio-screening and quantification of methyl paraben in vinegar and coconut juice separated by HPTLC.  Food Science and Human Wellness,      [PMID:] [10.26599/FSHW.2022.9250135]

6. Jiana Lin, Xiaoyan Ouyang, Yuling Hu, Gongke Li, Qisheng Zhong.  (2024)  β-Cyclodextrin/calix[4]arene hybrid porous organic polymer membrane for synergistic extraction of fluorescent whitening agents migrating from food contact materials.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:39216285] [10.1016/j.chroma.2024.465298]

7. Purun Wang, Liping Gong, Jiajun Yu, Shilong Duan, Zimu Li, Min Sang, Qiankun Chen, Shiyu Lin, Sheng Wang, Huaxia Deng, Weihua Li, Shuai Liu.  (2026)  Bioinspired Gradient Minimal Surface Structural Materials via Vat Photopolymerization Towards Efficient Impact Resistance.  ADVANCED FUNCTIONAL MATERIALS,      [PMID:] [10.1002/adfm.202530573]