(1,2-METHANOFULLERENE C60)-61-CARBOXYLIC ACID CAS#: 155116-19-1; ChemWhat Code: 403510

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

Product Name(1,2-METHANOFULLERENE C60)-61-CARBOXYLIC ACID
IUPAC Name3’H-Cyclopropa[1,9][5,6]fullerene-C60-Ih-3′-carboxylic acid
Molecular StructureStructure of C60-COOH CAS 155116-19-1
CAS Registry Number 155116-19-1
EINECS NumberNo data available
MDL NumberNo data available
Beilstein Registry NumberNo data available
SynonymsC60-COOH
Molecular FormulaC62H2O2
Molecular Weight778.68
InChIInChI=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 KeyMBKSWMAEFHNSMF-UHFFFAOYSA-N
Canonical SMILESC1(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

AppearanceWhite powder
SolubilityNo data available
Flash PointNo data available
Refractive indexNo data available
SensitivityNo data available

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)
Chemical shifts1H
Spectrum13Ctetrahydrofuran-d8, CS2
Spectrum1Htetrahydrofuran-d8, CS2
Chemical shifts1Htetrahydrofuran-d8, CS2
Chemical shifts13Ctetrahydrofuran-d8, CS2
Description (IR Spectroscopy)Solvent (IR Spectroscopy)
Intensity of IR bands, Bands
Bandspotassium bromide
BandsKBr
Description (UV/VIS Spectroscopy)Solvent (UV/VIS Spectroscopy)Comment (UV/VIS Spectroscopy)Absorption Maxima (UV/VIS), nmExt./Abs. Coefficient, l·mol-1cm-1
Spectrum
1,2-dichloro-benzene327, 42731900, 760
Spectrum1,2-dichloro-benzenein the presence of additives
Spectrumtetrahydrofuran350 – 750 nm694185

Route of Synthesis (ROS)

Route of Synthesis (ROS) of (1,2-METHANOFULLERENE C60)-61-CARBOXYLIC ACID CAS 155116-19-1
Route of Synthesis (ROS) of (1,2-METHANOFULLERENE C60)-61-CARBOXYLIC ACID CAS 155116-19-1
ConditionsYield
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)exclamation-mark
SignalWarning
GHS Hazard StatementsH315 (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 CodesP261, 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

TransportationNONH for all modes of transport
Under the room temperature and away from light
HS CodeNo data available
StorageUnder the room temperature and away from light
Shelf Life1 year
Market PriceUSD
Druglikeness
Lipinski rules component
Molecular Weight778.697
logP15.944
HBA2
HBD1
Matching Lipinski Rules2
Veber rules component
Rotatable Bond (RotB)1
Matching Veber Rules1
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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