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| CAS No.: | 1271-47-2 |
|---|---|
| Name: | ETHYNYLFERROCENE |
| Article Data: | 44 |
| Molecular Structure: | |
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|
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| Formula: | C12H10Fe |
| Molecular Weight: | 210.058 |
| Synonyms: | Iron,cyclopentadienyl(ethynylcyclopentadienyl)- (7CI);Ethynylferrocene;Ferrocenylacetylene;Ferrocenylethyne; |
| Melting Point: | 50-57 °C |
| Boiling Point: | 102.5°C at 760 mmHg |
| Flash Point: | 0.5°C |
| Solubility: | insoluble in water |
| Appearance: | red-brown crystals or crystalline powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 37/39-26 |
| PSA: | 0.00000 |
| LogP: | 2.04390 |
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Specification
The systematic name of Ethynylferrocene is 1-cyclopenta-2,4-dienyl-(2-ethynyl-1-cyclopenta-2,4-dienyl)iron. With the CAS registry number 1271-47-2, it is also named as Ferrocene, ethynyl-(8CI,9CI). The product's categories are miscellaneous, alphabetic, catalysis and inorganic chemistry, E, EQ - EZchemical synthesis. Moreover, its molecular formula is C12H10Fe and its molecular weight is 210.05. In addition, this chemical is red-brown crystals or crystalline powder, which should be stored in refrigerator at temperature of 4 °C.
The other characteristics of Ethynylferrocene can be summarized as: (1)H bond acceptors: 0; (2)H bond donors: 0; (3)Freely Rotating Bonds: 2; (4)Melting point: 50-54 °C; (5)Solubility: insoluble in water; (6)Topological molecular polar surface area: 197; (7)Heavy atoms: 47; (8)Complexity: 1040.
When you are using this chemical, please be cautious about it as the following: Ethynylferrocene is irritating to eyes, respiratory system and skin. Please wear suitable gloves and eye/face protection. Moreover, in case of contact with eyes, please rinse immediately with plenty of water and seek medical advice.
People can use the following data to convert to the molecule structure.
(1)SMILES:C#C\C2=C\C=C/C2[Fe]C/1/C=C\C=C\1
(2)InChI:InChI=1/C7H5.C5H5.Fe/c1-2-7-5-3-4-6-7;1-2-4-5-3-1;/h1,3-6H;1-5H;/rC12H10Fe/c1-2-10-6-5-9-12(10)13-11-7-3-4-8-11/h1,3-9,11-12H
(3)InChIKey:HFWSJSDVVFIFRS-ZKUDQBJKAW
(4)Std. InChI:InChI=1S/C7H5.C5H5.Fe/c1-2-7-5-3-4-6-7;1-2-4-5-3-1;/h1,3-6H;1-5H;
(5)Std. InChIKey:HFWSJSDVVFIFRS-UHFFFAOYSA-N