[6,6]-Phenyl-C71-butyric Acid Methyl Ester - ≥97%, stabilized with BHT,mixture of isomers , CAS No.609771-63-3

CAS: 609771-63-3 Cat. No.: P135215 Peso molecular: 1030.99 Número EC: 636-424-3 PubChem CID: 71777692

GRADE & PURITY ≥97%, stabilized with BHT,mixture of isomers

Synonyms

D91608 | MFCD09842750 | FT-0696265 | [70]PCBM | Methyl [6,6]-Phenyl-C71-butyrate | [6,6]-Phenyl-C71-butyric Acid Methyl Ester | 3'H-Cyclopropa(8,25)(5,6)fullerene-C70-D5h(6)-3'-butanoic acid, 3'-phenyl-, methyl ester | P2683 | M2550 | 3'H-Cyclopropa[8,25]

Storage

Room temperature,Argon charged

Shipped In

Normal

Descripción general

[6,6]-Phenyl C71 butyric acid methyl ester, a mixture of isomers ([70]PCBM) is a conductive polymer that is used as an electron acceptor based material which can provide a power conversion efficiency of 4-5%.

Specifications

Sinónimos

D91608 | MFCD09842750 | FT-0696265 | [70]PCBM | Methyl [6, 6]-Phenyl-C71-butyrate | [6, 6]-Phenyl-C71-butyric Acid Methyl Ester | 3'H-Cyclopropa(8, 25)(5, 6)fullerene-C70-D5h(6)-3'-butanoic acid, 3'-phenyl-, methyl ester | P2683 | M2550 | 3'H-Cyclopropa[8, 25]

Especificaciones y pureza

≥97%, stabilized with BHT, mixture of isomers

Condiciones de almacenamiento de almacenamiento

Room temperature, Argon charged

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488202304
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488202304
• Sonrisas canónicas: COC(=O)CCCC1(C23C14C5=C6C7=C8C9=C1C%10=C%11C9=C9C%12=C%13C%14=C%15C%16=C%17C%18=C%19C%20=C%21C%22=C%23C%24=C%25C%26=C%27C%28=C(C%14=C%14C%12=C%11C%11=C%14C%28=C%26C%12=C%11C%10=C%10C%12=C%25C%23=C%11C%10=C1C7=C%11C%22=C6C4=C%21C%19=C2C%17=C1C%15=C%13C2=C9C8=C5C2=C31)C%16=C%18C%27=C%24%20)C1=CC=CC=C1
• InChIKey: AZSFNTBGCTUQFX-UHFFFAOYSA-N
• INCHI: 1S/C82H14O2/c1-84-11(83)8-5-9-80(10-6-3-2-4-7-10)81-76-68-60-50-40-33-24-18-12-13-15-17-16-14(12)20-27-22(16)31-32-23(17)28-21(15)30-26(19(13)24)35-41(33)51(50)61-55-45(35)37(30)47-39(28)49-43(32)53-52-42(31)48-38(27)46-36-29(20)25(18)34(40)44(36)54(60)64-58(46)66-56(48)62(52)70-71-63(53)57(49)67-59(47)65(55)73(77(81)69(61)68)75(67)79(71)82(80,81)78(70)74(66)72(64)76/h2-4,6-7H,5,8-9H2,1H3
• Isómeros SMILES: COC(=O)CCCC1(C23C14C5=C6C7=C8C9=C1C%10=C%11C9=C9C%12=C%13C%14=C%15C%16=C%17C%18=C%19C%20=C%21C%22=C%23C%24=C%25C%26=C%27C%28=C(C%14=C%14C%12=C%11C%11=C%14C%28=C%26C%12=C%11C%10=C%10C%12=C%25C%23=C%11C%10=C1C7=C%11C%22=C6C4=C%21C%19=C2C%17=C1C%15=C%13C2=C9C8=C5C2=C31)C%16=C%18C%27=C%24%20)C1=CC=CC=C1
• WGK Alemania: 3
• PubChem CID: 71777692
• Peso molecular: 1030.99
• Reaxy-Rn: 9611214

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Pyrenes
      • Subclass Benzopyrenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Pyrenes
• Subclass: Benzopyrenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzopyrenes
• Alternative Parents: Triphenylenes Naphthacenes Chrysenes Fatty acid methyl esters Benzene and substituted derivatives Methyl esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Benzo-a-pyrene - Benzo-e-pyrene - Chrysene - Tetracene - Triphenylene - Phenanthrene - Fatty acid ester - Fatty acid methyl ester - Fatty acyl - Monocyclic benzene moiety - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Aromatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzopyrenes. These are organic compounds containing a benzene fused to a pyrene(benzo[def]phenanthrene) 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

• Solubilidad: soluble in chlorobenzene;organic solvents;toluene
• Sensibilidad: light & Moisture sensitive
• Peso molecular: 1031.000 g/mol
• XLogP3: 21.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 1030.1 Da
• Monoisotopic Mass: 1030.1 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 84
• Formal Charge: 0
• Complexity: 4760.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1