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

Catalog Number

ACM609771633-3

CAS

609771-63-3

Synonyms

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

Molecular Weight

1031.01

Molecular Formula

C82H14O2

Product Information

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

InChIKey

AZSFNTBGCTUQFX-UHFFFAOYSA-N

Melting Point

289 °C

Purity

>99.0%(HPLC)

Appearance

Black powder to crystal

storage

Store under inert gas

Complexity

4760

Condition To Avoid

Light Sensitive

Hazard Statements

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

Heavy Atom Count

MDL Number

MFCD09842750

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.

Reaxys Registry Number

9611214

Rotatable Bond Count

Signal Word

Warning

Monoisotopic Mass

1030.09938g/mol

Exact Mass

1030.09938g/mol