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| CAS No.: | 160848-22-6 |
|---|---|
| Name: | (6,6)-PHENYL C61 BUTYRIC ACID METHYL ESTER, >99% |
| Molecular Structure: | |
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| Formula: | C72H14O2 |
| Molecular Weight: | 910.902 |
| Synonyms: | PCBM;[6,6]-Phenyl-C61-butyric acid methyl ester;[6,6]PCBM;[60]PCBM;Nanom Spectra E 100;1-(3-Methoxycarbonyl)-propyl-1-phenyl-(6,6)C61; |
| Density: | 2.567 g/cm3 |
| Melting Point: | 292 °C |
| Safety: | 24/25 |
| PSA: | 26.30000 |
| LogP: | 18.58890 |
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- 160848-22-6
[6,6]-phenyl C61butyric acid methyl ester
| Conditions | Yield |
|---|---|
| In 1,2-dichloro-benzene Heating; | 98% |
- 160848-22-6
[6,6]-phenyl C61butyric acid methyl ester
| Conditions | Yield |
|---|---|
| With trifluoroacetic acid In various solvent(s) for 3h; Ambient temperature; | 90% |
- 571170-23-5
5-phenyl-5-(p-toluenesulfonylhydrazide)methyl pentanoate
- 160848-22-6
[6,6]-phenyl C61butyric acid methyl ester
| Conditions | Yield |
|---|---|
| With pyridine; sodium methylate In 1,2-dichloro-benzene at 180℃; for 1h; Concentration; Microwave irradiation; | 65% |
| With pyridine; sodium methylate In 1,2-dichloro-benzene at 65 - 70℃; for 24h; | 35% |
| Stage #1: 5-phenyl-5-(p-toluenesulfonylhydrazide)methyl pentanoate With pyridine; sodium methylate at 75℃; for 0.25h; Inert atmosphere; Stage #2: fullerene-C60 In 1,2-dichloro-benzene at 180 - 200℃; for 20h; Inert atmosphere; | 35% |
- 1477519-53-1
dimethyl (5-methoxy-5-oxo-1-phenylpentyl)sulfonium triflate
- 160848-22-6
[6,6]-phenyl C61butyric acid methyl ester
| Conditions | Yield |
|---|---|
| With 1,8-diazabicyclo[5.4.0]undec-7-ene In 1,2-dichloro-benzene at 20℃; for 6h; Reagent/catalyst; Solvent; Temperature; | 58% |
- 160848-22-6
[6,6]-phenyl C61butyric acid methyl ester
| Conditions | Yield |
|---|---|
| With 1,8-diazabicyclo[5.4.0]undec-7-ene In 1,2-dichloro-benzene at 20℃; for 6h; | 45% |
- 1501-04-8
Methyl 4-benzoylbutanoate
- 160848-22-6
[6,6]-phenyl C61butyric acid methyl ester
| Conditions | Yield |
|---|---|
| With 2,2,6,6-tetramethyl-piperidine; toluene-4-sulfonic acid hydrazide In 1,2-dichloro-benzene at 70 - 250℃; Inert atmosphere; Continuous flow reactor; | 35% |
B
- 160848-22-6
[6,6]-phenyl C61butyric acid methyl ester
| Conditions | Yield |
|---|---|
| With 1,2-dichloro-benzene at 180℃; Microwave irradiation; regioselective reaction; |
- 160848-22-6
[6,6]-phenyl C61butyric acid methyl ester
- 161196-26-5
[6,6]-phenyl-C61-butyric acid
| Conditions | Yield |
|---|---|
| With hydrogenchloride; acetic acid In water; toluene for 36h; Reflux; | 100% |
| With hydrogenchloride In acetic acid; 1,2-dichloro-benzene Heating; | 99% |
| With hydrogenchloride; acetic acid In 1,2-dichloro-benzene for 18h; Reflux; | 97.6% |
- 160848-22-6
[6,6]-phenyl C61butyric acid methyl ester
- 1332704-95-6
4-([6,6]-phenyl-C61)butanol
| Conditions | Yield |
|---|---|
| With diisobutylaluminium hydride | 93% |
| With diisobutylaluminium hydride In dichloromethane at 0 - 20℃; Inert atmosphere; | 87% |
| With diisobutylaluminium hydride In toluene at -78 - 20℃; for 12h; |
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4-(4-pyridinyl)butan-1-ol
- 160848-22-6
[6,6]-phenyl C61butyric acid methyl ester
| Conditions | Yield |
|---|---|
| With di(n-butyl)tin oxide In 1,2-dichloro-benzene at 80℃; for 168h; Inert atmosphere; | 88% |
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Specification
The Methyl [6,6]-phenyl-C61-butyrate with CAS registry number of 160848-22-6 is also known as (6,6)-Phenyl-C61 butyrie acid methyl ester. It belongs to product categories of Olde Materials; OTFT/OFET/OPV Materials. In addition, the formula is C72H14O2 and the molecular weight is 910.88. What's more, its systematic name is called 3'H-Cyclopropa(1,9)(5,6)fullerene-C60-Ih-3'-butanoic acid, 3'-phenyl-, methyl ester.
Physical properties about Methyl [6,6]-phenyl-C61-butyrate are: (1)ACD/LogP: 10.75; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 10.746; (4)ACD/LogD (pH 7.4): 10.746; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 26.3Å2; (13)Index of Refraction: 3.362; (14)Molar Refractivity: 274.824 cm3; (15)Molar Volume: 354.852 cm3; (16)Surface Tension: 256.872 dyne/cm; (17)Density: 2.567 g/cm3.
You can still convert the following datas into molecular structure:
(1) SMILES: COC(=O)CCCC1(C23C14c5c6c7c8c9c1c%10c%11c%12c%13c%10c%10c9c9c7c5c5c2c2c7c5c9c%10c5c%13c9c%10c%12c%12c%13c%11c%11c1c8c1c6c6c4c4c3c3c2c(c9c57)c2c%10c%12c5c7c%13c%11c1c6c7c4c5c23)c1ccccc1
(2) InChI: InChI=1S/C72H14O2/c1-74-11(73)8-5-9-70(10-6-3-2-4-7-10)71-66-59-52-40-32-23-14-12-13-15-18(14)27-34(32)42-43-35(27)33-24(15)26-22-17(13)20-19-16(12)21-25(23)38(40)46-44-30(21)28(19)36-37-29(20)31(22)45-47-39(26)41(33)53-55(43)64(63(66)54(42)52)67-60(53)58(47)62-51(45)49(37)56-48(36)50(44)61(57(46)59)68(71)65(56)69(62)72(67,70)71/h2-4,6-7H,5,8-9H2,1H3
(3) InChIKey: MCEWYIDBDVPMES-UHFFFAOYSA-N