2,6-Bis(trimethylstannyl)-4,8-bis(2-ethylhexyloxy)benzo[1,2-b:4,5-b′]dithiophene - ≥99.5%(HPLC) , CAS No.1160823-78-8

CAS: 1160823-78-8 Cat. No.: B475037 Peso molecular: 772.32 Número EC: 806-410-3

GRADE & PURITY ≥99.5%(HPLC)

Synonyms

(4,8-Bis((2-ethylhexyl)oxy)benzo[1,2-b:4,5-b']dithiophene-2,6-diyl)bis(trimethylstannane) | [4,8-Bis[(2-ethylhexyl)oxy]benzo[1,2-b:4,5-b inverted exclamation mark ]dithiophene-2,6-diyl]bis(trimethylstannane) | {4,8-Bis[(2-ethylhexyl)oxy]benzo[1,2-b:4,5-b'

Storage

Room temperature

Descripción general

Description

Synthesis of polymers for high power conversion efficiency (PCE) organic solar cells and OFETs

Specifications

Sinónimos

(4, 8-Bis((2-ethylhexyl)oxy)benzo[1, 2-b:4, 5-b']dithiophene-2, 6-diyl)bis(trimethylstannane) | [4, 8-Bis[(2-ethylhexyl)oxy]benzo[1, 2-b:4, 5-b inverted exclamation mark ]dithiophene-2, 6-diyl]bis(trimethylstannane) | {4, 8-Bis[(2-ethylhexyl)oxy]benzo[1, 2-b:4, 5-b'

Especificaciones y pureza

≥99.5%(HPLC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥99.5%(HPLC)

Nombres e identificadores

• Sonrisas canónicas: CCCCC(CC)COC1=C2C=C(SC2=C(C3=C1SC(=C3)[Sn](C)(C)C)OCC(CC)CCCC)[Sn](C)(C)C
• IUPAC Name: [4,8-bis(2-ethylhexoxy)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane
• InChIKey: XXMOZDBOAIICDA-UHFFFAOYSA-N
• INCHI: 1S/C26H36O2S2.6CH3.2Sn/c1-5-9-11-19(7-3)17-27-23-21-13-15-30-26(21)24(22-14-16-29-25(22)23)28-18-20(8-4)12-10-6-2;;;;;;;;/h13-14,19-20H,5-12,17-18H2,1-4H3;6*1H3
• Isómeros SMILES: CCCCC(CC)COC1=C2C=C(SC2=C(C3=C1SC(=C3)[Sn](C)(C)C)OCC(CC)CCCC)[Sn](C)(C)C
• Peso molecular: 772.32
• Reaxy-Rn: 19507746
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19507746&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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 Metal aryls Heteroaromatic compounds Trialkyltins Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzothiophene - 2,3,5-trisubstituted thiophene - Phenol ether - Alkyl aryl ether - Metal aryl - Benzenoid - Heteroaromatic compound - Thiophene - Trialkyltin - Ether - Organic oxygen compound - Organotin compound - Organooxygen compound - Organometallic compound - Organic post-transition metal moeity - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Punto de fusión (°C): 75 °C
• Peso molecular: 772.300 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 16
• Exact Mass: 772.16 Da
• Monoisotopic Mass: 774.161 Da
• Topological Polar Surface Area: 74.900 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 636.000
• 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

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