(6,6)-Phenyl-C71 Butyric Acid Methyl Ester, mixture of isomers

Catalog Number

ACM609771633-5

CAS

609771-63-3

Synonyms

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

Molecular Weight

1031.01

Molecular Formula

C82H14O2

Product Information

Description

(6,6)-Phenyl-C71 Butyric Acid Methyl Ester, mixture of isomers ([70]PCBM) is a functionalized fullerene n-type semiconductor for use in organic solar cells and heterojunction thin film organic field transistors (OFETs).

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

InChIKey

AZSFNTBGCTUQFX-UHFFFAOYSA-N

Melting Point

260 °C

Purity

>98.0%HPLC

Appearance

Black powder to crystal

storage

Store under inert gas

Complexity

4760

Condition To Avoid

Light Sensitive

Hazard Statements

H302 : Harmful if swallowed.H413 : May cause long lasting harmful effects to aquatic life.

Heavy Atom Count

MDL Number

MFCD09842750

Precautionary Statements

P501 : Dispose of contents/ container to an approved waste disposal plant.P273 : Avoid release to the environment.P270 : Do not eat, drink or smoke when using this product.P264 : Wash skin thoroughly after handling.P301 + P312 + P330 : IF SWALLOWED: Call a POISON CENTER/doctor if you feel unwell. Rinse mouth.

Reaxys Registry Number

9611214

Rotatable Bond Count

Signal Word

Warning

Monoisotopic Mass

1030.09938g/mol

Exact Mass

1030.09938g/mol