2,6-Dibromo-4,8-bis(2-ethylhexyloxy)benzo[1,2-b:4,5-b']dithiophene - ≥97%(HPLC) , CAS No.1226782-13-3

CAS: 1226782-13-3 Cat. No.: D155658 Molecular Weight: 604.5 EC Number: 806-245-7

GRADE & PURITY ≥97%(HPLC)

Synonyms

A891067 | BZB78213 | C26H36Br2O2S2 | D4524 | DS-6903 | 2,6-dibromo-4,8-bis(2-ethylhexyloxy)benzo [1,2-b,4,5-b2]-di-thiophene | AC-33735 | AKOS016011947 | AMY7256 | MFCD17018552 | HMHJSVWOWIHEIP-UHFFFAOYSA-N | C71856 | 2,6-Dibromo-4,8-bis((2-ethylhexyl)oxy

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

A891067 | BZB78213 | C26H36Br2O2S2 | D4524 | DS-6903 | 2, 6-dibromo-4, 8-bis(2-ethylhexyloxy)benzo [1, 2-b, 4, 5-b2]-di-thiophene | AC-33735 | AKOS016011947 | AMY7256 | MFCD17018552 | HMHJSVWOWIHEIP-UHFFFAOYSA-N | C71856 | 2, 6-Dibromo-4, 8-bis((2-ethylhexyl)oxy

Specifications & Purity

≥97%(HPLC)

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥97%(HPLC)

Names and Identifiers

• Pubchem Sid: 488201503
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488201503
• Canonical Smiles: CCCCC(CC)COC1=C2C=C(SC2=C(C3=C1SC(=C3)Br)OCC(CC)CCCC)Br
• IUPAC Name: 2,6-dibromo-4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole
• InChIKey: HMHJSVWOWIHEIP-UHFFFAOYSA-N
• INCHI: 1S/C26H36Br2O2S2/c1-5-9-11-17(7-3)15-29-23-19-13-21(27)32-26(19)24(20-14-22(28)31-25(20)23)30-16-18(8-4)12-10-6-2/h13-14,17-18H,5-12,15-16H2,1-4H3
• Isomeric SMILES: CCCCC(CC)COC1=C2C=C(SC2=C(C3=C1SC(=C3)Br)OCC(CC)CCCC)Br
• Molecular Weight: 604.5
• Reaxy-Rn: 21165692
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21165692&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: Phenol ethers 2,3,5-trisubstituted thiophenes Alkyl aryl ethers Aryl bromides Heteroaromatic compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzothiophene - 2,3,5-trisubstituted thiophene - Phenol ether - Alkyl aryl ether - Aryl bromide - Aryl halide - Benzenoid - Heteroaromatic compound - Thiophene - Ether - Organobromide - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - 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

• Flash Point(°C): 331 °C
• Molecular Weight: 604.500 g/mol
• XLogP3: 12.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 14
• Exact Mass: 604.05 Da
• Monoisotopic Mass: 602.052 Da
• Topological Polar Surface Area: 74.900 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 494.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1