2,5-Bis(5-tert-butyl-benzoxazol-2-yl)thiophene - ≥99% , CAS No.7128-64-5

CAS: 7128-64-5 Cat. No.: B103121 Molecular Weight: 430.56 Beilstein Registry Number: 631803 EC Number: 230-426-4

GRADE & PURITY ≥99%

Synonyms

BBOT

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

BBOT

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488189325
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189325
• Canonical 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
• 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
• Isomeric 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 Germany: 1
• RTECS: DM4888332
• Molecular Weight: 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
    • Class Benzoxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Solubility: Soluble in acetone and toluene. Insoluble in water.
• Melt Point(°C): 199-201°C
• Molecular Weight: 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

References

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