| Identification | More | [Name]
Acetylferrocene | [CAS]
1271-55-2 | [Synonyms]
1-ACETYLFERROCENE
(ACETYLCYCLOPENTADIENYL)CYCLOPENTADIENYLIRON
ACETYLFERROCENE
FERROCENYL METHYL KETONE
(acetylcyclopentadienyl)cyclopentadienyl-iro
Acetoferrocene
acetyl-ferrocen
Ethanone, 1-ferrocenyl-
Ferrocene, acetyl-
Ketone, ferrocenyl methyl
ketone,ferrocenylmethyl
Monacetylferrocene
Monoacetylferrocene
Acetylferroceneorangextl
ACETYLFERROCENE CRYSTALLINE
1-Acetylferrocene, 97+%
Acetylferrocene,99.5%
Ferrocenyl methyl ketone, 99+%
Iron, (acetylcyclopentadienyl)cyclopentadienyl- | [EINECS(EC#)]
215-043-2 | [Molecular Formula]
C12H12FeO 10* | [MDL Number]
MFCD00001432 | [Molecular Weight]
228.07 | [MOL File]
1271-55-2.mol |
| Chemical Properties | Back Directory | [Appearance]
orange crystalline powder | [Melting point ]
81-83 °C (lit.) | [Boiling point ]
160-163 °C (3.0004 mmHg)
| [density ]
>1 g/cm3 (20℃) | [Fp ]
160-163°C/4mm | [storage temp. ]
Sealed in dry,Room Temperature | [form ]
Needle-Like Crystalline Powder | [color ]
Orange | [Stability:]
Stable. Incompatible with strong oxidizing agents, reducing agents, strong acids, strong bases. | [Water Solubility ]
insoluble | [Exposure limits]
ACGIH: TWA 1 mg/m3
NIOSH: TWA 1 mg/m3 | [InChI]
InChI=1S/C7H7O.C5H5.Fe/c1-6(8)7-4-2-3-5-7;1-2-4-5-3-1;/h2-5H,1H3;1-5H; | [InChIKey]
PHMAOJNZIFULOG-UHFFFAOYSA-N | [SMILES]
[C]1(C(=O)C)[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe] |^1:0,4,5,6,7,8,9,10,11,12| | [CAS DataBase Reference]
1271-55-2(CAS DataBase Reference) | [NIST Chemistry Reference]
Acetylferrocene(1271-55-2) | [EPA Substance Registry System]
1271-55-2(EPA Substance) |
| Safety Data | Back Directory | [Symbol(GHS) ]
GHS06 | [Signal word ]
Danger | [Hazard statements ]
H300+H310 | [Precautionary statements ]
P262-P264-P270-P280-P301+P310-P302+P352+P310 | [Hazard Codes ]
T+ | [Risk Statements ]
R28:Very Toxic if swallowed. | [Safety Statements ]
S28:After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer) .
S36/37:Wear suitable protective clothing and gloves .
S45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible) .
S1:Keep locked up . | [RIDADR ]
UN 2811 6.1/PG 2
| [WGK Germany ]
3
| [RTECS ]
OB3700000
| [F ]
10 | [TSCA ]
Yes | [REACH Registrations]
Active | [HazardClass ]
6.1 | [PackingGroup ]
II | [HS Code ]
29310095 | [Storage Class]
6.1A - Combustible acute toxic Cat. 1 and 2
very toxic hazardous materials | [Hazard Classifications]
Acute Tox. 1 Dermal
Acute Tox. 2 Oral | [Safety Profile]
Poison by ocular and intravenous routes. A flammable liquid. When heated to decomposition it emits acrid smoke and irritating fumes. | [Toxicity]
LDLo orl-rat: 5 mg/kg EPASR* 8EHQ-1285-0578 |
| Hazard Information | Back Directory | [Chemical Properties]
orange crystalline powder | [Uses]
1-Acetylferrocene was originally used in military or space field as an additive in rocket propellant, to promote the burning rate. Its ferrocenyl derivative has wide applications to biological and medical fields such as ferrocene-modified beta-lactam because of its physiological activity of anti-malarial, anti-tumor, bactericidal, anti-inflammatory, treatment of anemia, inhibition of enzymatic activity and so on by virtue of its unique structure and diverse properties. | [Preparation]
Acetylferrocene synthesis: Charge a 25 mL round bottom flask with ferrocene (1 g) and acetic anhydride (3.3 mL). Carefully add phosphoric acid (0.7 mL, 85%) and heat the reaction mixture on a hot water bath for 20 min with stirring. Pour the hot mixture onto crushed ice (27 g). After all the ice has melted, neutralise the solution with solid sodium bicarbonate and cool for a further 5 min. Collect the brown precipitate by filtration, wash with water and dry in the air. The solid obtained is a mixture of unreacted ferrocene and the monosubstituted product acetylferrocene (Figure 1). However, a third compound may also be present in very small amounts as the disubstituted product of acetylation (1,1′-diacetylferrocene).
 | [Health effects]
Acetylferrocene can be harmful, handle with caution. | [reaction suitability]
core: iridium
reagent type: catalyst | [Purification Methods]
Orange-red crystals are obtained when it is recrystallised from isooctane or *C6H6, and then sublimed at 100o/1mm. The oxime has m 167-170o (from Et2O or aqueous EtOH). The semicarbazone has m 198-201o (from EtOH). [Richmond & Freiser J Am Chem Soc 77 2022 1955, Weinmayer J Am Chem Soc 77 3009 1955, Broadhead et al. J Chem Soc 650 1958, Beilstein 16 IV 1798.] |
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