(1,2-METHANOFULLERENE C60)-61-CARBOXYLIC ACID CAS#: 155116-19-1; 凯望编码 (ChemWhat Code): 403510
Identification
| 英文名 | (1,2-METHANOFULLERENE C60)-61-CARBOXYLIC ACID |
| IUPAC Name | 3’H-Cyclopropa[1,9][5,6]fullerene-C60-Ih-3′-carboxylic acid |
| 分子结构 |  |
| CAS编号 | 155116-19-1 |
| EINECS Number | No data available |
| MDL Number | No data available |
| Beilstein Registry Number | No data available |
| 别名 | C60-COOH |
| 分子式 | C62H2O2 |
| 分子量 | 778.68 |
| InChI | InChI=1S/C62H2O2/c63-60(64)59-61-55-47-39-29-19-11-3-1-2-5-9-7(3)15-23-17(9)27-21-13(5)14-6(2)10-8-4(1)12(11)20-26-16(8)24-18(10)28-22(14)32-31(21)41-35(27)45-37(23)43(33(39)25(15)19)51(55)53(45)57-49(41)50-42(32)36(28)46-38(24)44-34(26)40(30(20)29)48(47)56(61)52(44)54(46)58(50)62(57,59)61/h59H,(H,63,64) |
| InChI Key | MBKSWMAEFHNSMF-UHFFFAOYSA-N |
| Canonical SMILES | C1(C23C14C5=C6C7=C8C9=C1C%10=C%11C%12=C%13C%14=C%10C%10=C1C1=C%15C%16=C%17C%18=C%19C%20=C%21C%22=C%23C%24=C%25C%26=C(C7=C9C%11=C%26C%12=C%24C%22=C%13C%20=C%14C%18=C%10%16)C7=C%25C9=C(C4=C76)C4=C2C(=C%17C3=C%15C5=C81)C%19=C%21C4=C%239)C(=O)O |
| Patent Information |
| No data available |
Physical Data
| Appearance | White powder |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) |
| Chemical shifts | 1H | |
| Spectrum | 13C | tetrahydrofuran-d8, CS2 |
| Spectrum | 1H | tetrahydrofuran-d8, CS2 |
| Chemical shifts | 1H | tetrahydrofuran-d8, CS2 |
| Chemical shifts | 13C | tetrahydrofuran-d8, CS2 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) |
| Intensity of IR bands, Bands | |
| Bands | potassium bromide |
| Bands | KBr |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Comment (UV/VIS Spectroscopy) | Absorption Maxima (UV/VIS), nm | Ext./Abs. Coefficient, l·mol-1cm-1 |
| Spectrum | ||||
| 1,2-dichloro-benzene | 327, 427 | 31900, 760 | ||
| Spectrum | 1,2-dichloro-benzene | in the presence of additives | ||
| Spectrum | tetrahydrofuran | 350 – 750 nm | 694 | 185 |
Route of Synthesis (ROS)
| Conditions | Yield |
| With trifluoroacetic acid In chloroform at 65℃; for 2h; | 94% |
| With toluene-4-sulfonic acid In toluene for 8h; Heating; | 77% |
| With toluene-4-sulfonic acid In toluene for 8h; Heating; | 72% |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Warning |
| GHS Hazard Statements | H315 (97.5%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | NONH for all modes of transport |
| Under the room temperature and away from light | |
| HS Code | No data available |
| Storage | Under the room temperature and away from light |
| Shelf Life | 1 year |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| 分子量 | 778.697 |
| logP | 15.944 |
| HBA | 2 |
| HBD | 1 |
| Matching Lipinski Rules | 2 |
| Veber rules component | |
| Rotatable Bond (RotB) | 1 |
| Matching Veber Rules | 1 |
| Use Pattern |
| Organic Photovoltaic Materials (OPV) |
| As an electron acceptor material, it is used to construct organic solar cells, replacing traditional fullerenes (such as PCBM) to improve the energy conversion efficiency of the device. The carboxylic acid group enhances its interfacial affinity with conductive polymers (such as P3HT, etc.), which helps to form a stable photoactive layer. |
| Functionalized Surface Modifiers |
| The carboxyl group provides excellent modifiability and can be used to modify metal surfaces (such as gold, silver, ITO) or nanoparticles to improve the hydrophilicity and functional diversity of the material. |
| Nanomedicine and Biomaterials |
| Because the fullerene structure has free radical scavenging ability and good biocompatibility, C60-COOH is also used to develop drug carriers, antioxidants and photodynamic therapy materials. |
| Electronic and Optoelectronic Devices |
| It is used as an electron transport material or interface layer material in organic field effect transistors (OFETs) and photodetectors. |
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认证生产商 | |
| Warshel Chemical Ltd | http://www.warshel.com/ |
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其他供应商 | |
| Watson International Limited | 访问Watson官网 |
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