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| CAS No.: | 1293-79-4 |
|---|---|
| Name: | Chlorocarbonyl ferrocene |
| Molecular Structure: | |
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| Formula: | C11H9ClFeO |
| Molecular Weight: | 248.492 |
| Synonyms: | Chlorocarbonyl ferrocene |
| Boiling Point: | 164.7 °C at 760 mmHg |
| Flash Point: | 69.7 °C |
| Hazard Symbols: | C |
| Risk Codes: | 34 |
| Safety: | 26-36/37/39-45 |
| PSA: | 34.14000 |
| LogP: | 2.31170 |
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Specification
The Chlorocarbonyl ferrocene with CAS registry number of 1293-79-4 is also known as Ferrocene,(chlorocarbonyl)- (9CI). The systematic name is Cyclopenta-2,4-diene-1-carbonyl chloride; cyclopentane; iron. In addition, the formula is C11H9ClFeO and the molecular weight is 248.49.
Physical properties about Chlorocarbonyl ferrocene are: (1)ACD/LogP: 1.23; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 1; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 17.07Å2; (7)Flash Point: 69.7 °C; (8)Enthalpy of Vaporization: 40.12 kJ/mol; (9)Boiling Point: 164.7 °C at 760 mmHg; (10)Vapour Pressure: 1.94 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
1. SMILES:[Fe].ClC(=O)[c-]1cccc1.[CH-]1[CH-][CH-][CH-][CH-]1
2. InChI:InChI=1/C6H4ClO.C5H5.Fe/c7-6(8)5-3-1-2-4-5;1-2-4-5-3-1;/h1-4H;1-5H;/q-1;-5;
3. InChIKey:XZLCDOCMOHRPMO-UHFFFAOYAK
4. Std. InChI:InChI=1S/C6H4ClO.C5H5.Fe/c7-6(8)5-3-1-2-4-5;1-2-4-5-3-1;/h1-4H;1-5H;/q-1;-5;
5. Std. InChIKey:XZLCDOCMOHRPMO-UHFFFAOYSA-N