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Cas Database |
| Name |
1,1'-Diacetylferrocene |
EINECS | N/A |
| CAS No. | 1273-94-5 | Density | N/A |
| PSA | 34.14000 | LogP | 2.54930 |
| Solubility | Insoluble in wazter | Melting Point |
125-127 °C(lit.) |
| Formula | C14H14FeO2 | Boiling Point | 166.6oC at 760 mmHg |
| Molecular Weight | 310.947 | Flash Point | 53.1oC |
| Transport Information | N/A | Appearance | dark orange to dark red powder |
| Safety | 36 | Risk Codes | 20/21/22 |
| Molecular Structure |
|
Hazard Symbols |
 Xn
|
| Synonyms |
Iron,bis(cyclopentadienyl methyl ketone)- (6CI,7CI);Bis(h5-acetylcyclopentadienyl)iron;DAF;Diacetylferrocene;NSC 16677;NSC 511707; |
Article Data | 4 |
1,1'-Diacetylferrocene Specification
The cas register number of 1,1'-Diacetylferrocene is 1273-94-5. It also can be called as Bis(acetylcyclopentadienyl)iron and the IUPAC Name about this chemical is 1-cyclopenta-2,4-dien-1-ylideneethanolate; iron. It belongs to the following product categories, such as Industrial/Fine Chemicals, Miscellaneous and so on. This chemical is harmful by inhalation, in contact with skin and if swallowed. When you are using it, wear suitable protective clothing.
Physical properties about 1,1'-Diacetylferrocene are: (1)H-Bond Acceptor: 2; (2)Exact Mass: 270.034322; (3)MonoIsotopic Mass: 270.034322; (4)Topological Polar Surface Area: 46.1; (5)Heavy Atom Count: 17; (6)Formal Charge: -2; (7)Complexity: 159; (8)Covalently-Bonded Unit Count: 3.
You can still convert the following datas into molecular structure:
(1)SMILES: CC(=O)[C]1[CH][CH][CH][CH]1.CC(=O)[C]1[CH][CH][CH][CH]1.[Fe]
(2)InChI: InChI=1/2C7H7O.Fe/c2*1-6(8)7-4-2-3-5-7;/h2*2-5H,1H3;
(3)InChIKey: JNBIZDIDVCJECQ-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/2C7H7O.Fe/c2*1-6(8)7-4-2-3-5-7;/h2*2-5H,1H3;
(5)Std. InChIKey: JNBIZDIDVCJECQ-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mammal (species unspecified) | LDLo | intratracheal | 50mg/kg (50mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD KIDNEY, URETER, AND BLADDER: INCONTINENCE | "Spravochnik po Toksikologii i Gigienicheskim Normativam Vol. -, Pg. 62, 1999. |
| mouse | LD50 | intraperitoneal | 90mg/kg (90mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD KIDNEY, URETER, AND BLADDER: INCONTINENCE | "Spravochnik po Toksikologii i Gigienicheskim Normativam Vol. -, Pg. 62, 1999. |
| mouse | LD50 | oral | 680mg/kg (680mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD KIDNEY, URETER, AND BLADDER: INCONTINENCE | "Spravochnik po Toksikologii i Gigienicheskim Normativam Vol. -, Pg. 62, 1999. |
| rat | LD50 | intraperitoneal | 168mg/kg (168mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD KIDNEY, URETER, AND BLADDER: INCONTINENCE | "Spravochnik po Toksikologii i Gigienicheskim Normativam Vol. -, Pg. 62, 1999. |
| rat | LD50 | oral | 1600mg/kg (1600mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD KIDNEY, URETER, AND BLADDER: INCONTINENCE | "Spravochnik po Toksikologii i Gigienicheskim Normativam Vol. -, Pg. 62, 1999. |
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