CAS 99685-96-8 Fullerene C60, (pure) - Materials / Alfa Chemistry

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Fullerene C60, (pure)

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Catalog Number

ACM99685968-2

Product Name

Fullerene C60, (pure)

Structure

CAS

99685-96-8

Category

Semiconducting Materials

IUPAC Name

(C60-Ih)[5,6]fullerene

Molecular Weight

720.6g/mol

Molecular Formula

C60

Canonical SMILES

C12=C3C4=C5C6=C1C7=C8C9=C1C%10=C%11C(=C29)C3=C2C3=C4C4=C5C5=C9C6=C7C6=C7C8=C1C1=C8C%10=C%10C%11=C2C2=C3C3=C4C4=C5C5=C%11C%12=C(C6=C95)C7=C1C1=C%12C5=C%11C4=C3C3=C5C(=C81)C%10=C23

InChI

InChI=1S/C60/c1-2-5-6-3(1)8-12-10-4(1)9-11-7(2)17-21-13(5)23-24-14(6)22-18(8)28-20(12)30-26-16(10)15(9)25-29-19(11)27(17)37-41-31(21)33(23)43-44-34(24)32(22)42-38(28)48-40(30)46-36(26)35(25)45-39(29)47(37)55-49(41)51(43)57-52(44)50(42)56(48)59-54(46)53(45)58(55)60(57)59

InChI Key

XMWRBQBLMFGWIX-UHFFFAOYSA-N

Melting Point

At 260 K, a first-order phase transition from face-centered cubic crystal structure to a simple cubic structure is observed, accompanied by a lattice contraction. ... At 90 K the molecules rearrange to attain the best global minimum. ... At this temperature, the rotational degrees of freedom are frozen, and the solid structure is designated as a pseudo-face-centered cubic crystal structure. C70 Fullerene is rotationally disordered at room temperature and undergoes a transition to a low-temperature phase.

Density

1.72 g/cu cm /Solid state/

Solubility

Virtually insoluble in acetone, ethers, and alcohols;/C60/ is essentially insoluble in polar solvents, sparingly soluble in alkanes. In aromatic solvents and in carbon disulfide appreciable solubilities are observed.;Solubility (in mg/mL) of (60)fullerene: n-pentane 0.005; n-hexane 0.043; cyclohexane 0.036; n-decane 0.071; decalins 4.6; dichloromethane 0.26; carbon disulfide 7.9; dichloromethane 0.26; chloroform 0.16; tetrachloromethane 0.32; tetrahydrofuran 0.0; benzene 1.7; toluene 2.8; tetralin 16; benzonitrile 0.41; anisole 5.6; 1,2-dichlorobenzene 27; 1-methylnaphthalene 33; 1-chloronaphthalene 41; acetone 0.001; methanol 0.0;The solubility of C70 decreases relative to that of C60 ... roughtly 50% of the values for C60 in toluene, chlorobenzene, 1,2-dichlorobenzene, trichloromethane and hexane. Water solubility is greatly increased by the addition of hydroxyl groups either to the cage (giving fullerenols) or having them present in addends;Solubilities in various solvents at 25 °C: ethanol (1.4 mg/L), octanol (42.9 mg/L), distilled octanol (38.9 mg/L), water-saturated octanol (34.7 mg/L), tetrahydrofuran (11 mg/L), toluene (3000 mg/L), water-saturated toluene (2430 mg/L);Calculated solubility in water at 25 °C = 7.42 ng/L (water-phase of water-octanol), based on measured values in octanol (of octanol-water phase) and octanol-water partition coefficient

Color/Form

Spherical aromatic molecule with a hollow truncated-icosahedron structure, similar to a soccer ball. /C60/;Polyhedral cages made up of entirely five-and six-membered rings ... fullerenes contain 2(10+N) carbon atoms ... the smallest conceivable fullerene is C20, and all fullerenes must contain an even number of carbon atoms.;Solutions of C60 fullerene in hydrocarbon solvents are magenta ... C70 fullerene are port-wine red. In some solvents C76 /and C84/ fullerene gives yellow-green solutions ... C82 fullerene has a less greenish tinge. Solutions of C78 fullerene are golden chestnut brown

Complexity

2030

Covalently-Bonded Unit Count

Exact Mass

720g/mol

Formal Charge

Heavy Atom Count

Log P

log Kow = 6.67 /Fullerene C60/

MeSH Entry Terms

Buckminsterfullerene;Buckminsterfullerenes;Buckyball;Buckyballs;Fullerene;Fullerenes

Monoisotopic Mass

720g/mol

Other Experimental

Heat of formation: 42.54 kJ/mol per C atom (C60); 40.40 kJ/mol per C atom (C7) ... upon increasing the size of the fullerenes their energy content will asymptotically reach that of graphite;Fullerenes form solvates with many organic solvents.;In solid state, C60 molecules crystallize in a face-centered cubic crystal structure with a lattice constant of 1.417 nm;Seem capable of withstanding great pressure and trapping of foreign atoms inside their network of carbon ... /may be/ capable of magnetism and superconductivity and have potential as a nonlinear optical material. ... reported to remain superconductive at temperatures as high as 45 K.;Capable of enclosing ions or atoms in a host-guest relationship

Rotatable Bond Count

UNII

NP9U26B839

XLogP3

MSDS

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COA

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Spec Sheet

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