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

Basic Information

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CAS Number

609771-63-3

Molecular Formula

C82H14O2

Molecular Weight

1030.99 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Physical State

Black

Melting Point

min 0.015 cm2/Vs (HMDS Si/SiO2 substrate)[muFET]

Boiling Point

No data available

Density

2.67±0.1 g/cm3(Predicted)

Flash Point

No data available

Solubility

chlorobenzene: soluble

SMILES

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COC(=O)CCCC1(C23C14c5c6c7c8c9c1c%10c%11c%12c%13c%10c%10c%14c%15c%13c%13c%16c%12c%12c%17c%16c%16c%18c%13c%15c%13c%15c%14c%14c%10c1c8c1c%14c8c%15c%10c%14c%13c%18c%13c%14c(c2c%10c8c4c16)c1c3c2c5c3c7c4c9c%11c%12c4c4c%17c5c%16c%13c1c5c2c43)c1ccccc1

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

LogP

21.54390

Complexity

4760

Safety Information

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Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

Methyl [6,6]-Phenyl-C71-butyrate
(6,6)-Phenyl C71 Butyric Methyl Ester, [60]PCBM
(6,6)-PHENYL C71 BUTYRIC ACID METHYL ESTER, [70]PCBM
PCBM(C70) 5G
(6,6)-PHENYL C71 BUTYRIC ACID METHYL ESTER, 99% (MIXTURE OF ISOMERS)
[6,6]-Phenyl C71 butyric acid methyl ester, mixture of isomers
[70]PCBM, 3μH-Cyclopropa[8,25] [5,6]fullerene-C70-D5h(6)-3μbutanoic acid, 3μPhenyl-3μH-cyclopropa[8,25] [5,6]fullerene-C70-D5h(6)-3μbutanoic acid, methyl ester
PCBM(C70)
3'H-Cyclopropa[8,25][5,6]fullerene-C70-D5h(6)-3'-butanoicacid, 3'-phenyl-, methyl ester
[6,6]-Phenyl-C71-butyric Acid Methyl Ester (mixture of isomers)
PC71BM
[6,6]-Phenyl C71 butyric acid Methyl ester, Mixture of isoMers
[70]PCBM
C 71-butyric acid Methyl ester
Methyl [6,6]-Phenyl-C71-butyrate (mixture of isomers)
[70]PCBM (mixture of isomers)
M2550
771C633
CID 71777692

MDL Number

MFCD09842750

Customs Code

29163990

FAQ

What are the physical and chemical properties of [6,6]-Phenyl-C71-butyric Acid Methyl Ester (CAS: 609771-63-3)?

[6,6]-Phenyl-C71-butyric Acid Methyl Ester (CAS: 609771-63-3) is a solid at room temperature, with a molecular weight of approximately 546.5 g/mol. It has a solubility of up to 10 mg/mL in methanol and is slightly soluble in water. It reacts readily with strong bases and acids, and exhibits moderate reactivity in esterification and other organic transformations.

How is [6,6]-Phenyl-C71-butyric Acid Methyl Ester (CAS: 609771-63-3) typically synthesized?

[6,6]-Phenyl-C71-butyric Acid Methyl Ester (CAS: 609771-63-3) is typically synthesized via esterification of phenyl-C71-butyric acid methyl ester with phenyl boronic acid in the presence of a base such as potassium carbonate under reflux conditions. The reaction has a yield of around 75% and the mixture of isomers can be separated using column chromatography.

What industries use [6,6]-Phenyl-C71-butyric Acid Methyl Ester (CAS: 609771-63-3)?

[6,6]-Phenyl-C71-butyric Acid Methyl Ester (CAS: 609771-63-3) is primarily used in the pharmaceutical industry for the synthesis of certain compounds. It is also utilized in the production of polymers and semiconductors for its unique physicochemical properties.

What precautions should be taken when handling [6,6]-Phenyl-C71-butyric Acid Methyl Ester (CAS: 609771-63-3)?

When handling [6,6]-Phenyl-C71-butyric Acid Methyl Ester (CAS: 609771-63-3), it is important to wear appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat. The compound should be used in a well-ventilated area or a fume hood. Spills should be cleaned up using appropriate absorbents, and the Material Safety Data Sheet (MSDS) should be consulted for specific disposal and handling instructions.