[6,6]-Phenyl-C71-butyric Acid Methyl Ester (mixture of isomers)

Name: [6,6]-Phenyl-C71-butyric Acid Methyl Ester (mixture of isomers)
SKU: ACM609771633-6
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Catalog NumberACM609771633-6

CAS Number609771-63-3

CategoryCarbon Nanomaterials; Dye-Sensitized Solar Cell (DSSC) Materials; Organic Field Effect Transistor (OFET) Materials; Organic Solar Cell (OPV) Materials; Perovskite Solar Cell (PSC) Materials

[6,6]-Phenyl-C71-butyric Acid Methyl Ester (mixture of isomers)

Synonyms

[70]PCBM (mixture of isomers)
Methyl [6,6]-Phenyl-C71-butyrate (mixture of isomers)

Molecular Weight

1031.01

Molecular Formula

C82H14O2

Canonical 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

InChI

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

InChI Key

AZSFNTBGCTUQFX-UHFFFAOYSA-N

Melting Point

289 °C

Purity

>99.0%(HPLC)

Appearance

Black powder to crystal

Application

[6,6]-Phenyl-C71-butyric Acid Methyl Ester (mixture of isomers), commonly known as PCBM (C70), serves as a versatile component in the development of advanced photovoltaic devices. It is employed specifically as an electron acceptor in bulk heterojunction solar cells due to its stronger absorption in the visible light spectrum compared to its C60 counterpart. This property makes it an ideal choice for blending with various electron donors, such as P3HT and MDMO-PPV, enhancing the power conversion efficiency of polymeric solar cells. Additionally, PCBM (C70) finds applications in organic field effect transistors (OFETs), where its electrical characteristics are advantageous. As a member of the methanofullerene class, PCBM (C70) is instrumental in advancing the capabilities and performance of organic electronic applications.

Storage

Store under inert gas

Complexity

4760

Covalently-Bonded Unit Count

Exact Mass

1030.09938g/mol

Formal Charge

Hazard Statements

H315 : Causes skin irritation.H319 : Causes serious eye irritation.

Heavy Atom Count

MDL Number

MFCD09842750

Monoisotopic Mass

1030.09938g/mol

Precautionary Statements

P264 : Wash skin thoroughly after handling.P280 : Wear protective gloves/ eye protection/ face protection.P337 + P313 : If eye irritation persists: Get medical advice/ attention.P305 + P351 + P338 : IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.P302 + P352 : IF ON SKIN: Wash with plenty of soap and water.P332 + P313 : If skin irritation occurs: Get medical advice/ attention.P362 : Take off contaminated clothing and wash before reuse.

Rotatable Bond Count

Signal Word

Warning

XLogP3

21.4

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