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Acetylferrocene

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Acetylferrocene

EINECS 215-043-2
CAS No. 1271-55-2 Density 1.014g/cm3
PSA 17.07000 LogP 1.99970
Solubility insoluble in water Melting Point 81-86 ºC
Formula C12H12FeO Boiling Point 218 ºC at 760 mmHg
Molecular Weight 228.074 Flash Point 99.1 ºC
Transport Information UN 2811 6.1/PG 2 Appearance orange crystalline powder
Safety 28-36/37-45-1 Risk Codes 28
Molecular Structure Molecular Structure of 1271-55-2 (Acetylferrocene) Hazard Symbols VeryT+
Synonyms

Iron,(acetylcyclopentadienyl)cyclopentadienyl- (6CI);Ketone, ferrocenyl methyl(8CI);(h5-Acetylcyclopentadienyl)(h5-cyclopentadienyl)iron;1-Acetylferrocene;1-Ferrocenylethanone;Acetoferrocene;Ethanone, 1-ferrocenyl-;Ferrocenyl methyl ketone;Monoacetylferrocene;NSC115511;

Article Data 183

Acetylferrocene Consensus Reports

Reported in EPA TSCA Inventory.

Acetylferrocene Standards and Recommendations

DOT Classification:  3; Label: Flammable Liquid

Acetylferrocene Specification

The Acetoferrocene, with its CAS registry number 1271-55-2, has the IUPAC name of cyclopenta-1,3-diene; 1-cyclopenta-2,4-dien-1-ylideneethanolate; iron(2+). stable. incompatible with strong oxidizing agents, reducing agents, strong acids, strong bases.  product categories: Industrial/Fine Chemicals; Ferrocene series.

The physical properties of this chemical are as below: (1)ACD/LogP: 1.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.43; (4)ACD/LogD (pH 7.4): 1.43; (5)ACD/BCF (pH 5.5): 7.23; (6)ACD/BCF (pH 7.4): 7.23; (7)ACD/KOC (pH 5.5): 143.39; (8)ACD/KOC (pH 7.4): 143.38; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 20.2; (13)Flash Point: 99.1 °C; (14)Enthalpy of Vaporization: 52.84 kJ/mol; (15)Boiling Point: 218 °C at 760 mmHg; (16)Vapour Pressure: 0.0274 mmHg at 25°C; (17)Exact Mass: 228.023757; (18)MonoIsotopic Mass: 228.023757; (19)Topological Polar Surface Area: 23.1; (20)Heavy Atom Count: 14; (21)Complexity: 170.

When you are dealing with this chemical, you should be careful. For being very toxic, this chemical may at very low levels cause damage to health, and it will be very dangerous if swallowed. Therefore, you should wear suitable protective clothing and gloves. If in case of accident or if you feel unwell seek medical advice immediately (show the label where possible), and you should wash immediately with plenty of ... (to be specified by the manufacturer) if after contact with skin.

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CC(=C1C=CC=C1)[O-].[CH-]1C=CC=C1.[Fe+2]
(2)InChI: InChI=1S/C7H8O.C5H5.Fe/c1-6(8)7-4-2-3-5-7;1-2-4-5-3-1;/h2-5,8H,1H3;1-5H;/q;-1;+2/p-1
(3)InChIKey: CBJYXYXOISWSDQ-UHFFFAOYSA-M 

Below are the toxicity information of this chemical:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mammal (species unspecified) LC inhalation > 50mg/m3 (50mg/m3)   "Spravochnik po Toksikologii i Gigienicheskim Normativam Vol. -, Pg. 170, 1999.
mammal (species unspecified) LD50 skin 23300ug/kg (23.3mg/kg)   "Spravochnik po Toksikologii i Gigienicheskim Normativam Vol. -, Pg. 170, 1999.
mouse LD50 intraperitoneal 25mg/kg (25mg/kg) BEHAVIORAL: TREMOR

GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS

SKIN AND APPENDAGES (SKIN): HAIR: OTHER
National Technical Information Service. Vol. OTS0570920,
mouse LD50 intravenous 75mg/kg (75mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#08812,
mouse LD50 oral 50mg/kg (50mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: TREMOR

VASCULAR: REGIONAL OR GENERAL ARTERIOLAR OR VENOUS DILATION
National Technical Information Service. Vol. OTS0570920,
rabbit LDLo ocular 30mg/kg (30mg/kg)   Toxicology Letters. Vol. 38, Pg. 103, 1987.
 
rat LD50 oral 25mg/kg (25mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

VASCULAR: REGIONAL OR GENERAL ARTERIOLAR OR VENOUS DILATION

LUNGS, THORAX, OR RESPIRATION: DYSPNEA
National Technical Information Service. Vol. OTS0570920,
rat LDLo intraperitoneal 25mg/kg (25mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: DYSPNEA

VASCULAR: REGIONAL OR GENERAL ARTERIOLAR OR VENOUS DILATION
National Technical Information Service. Vol. OTS0570920,
rat LDLo skin 500mg/kg (500mg/kg)   United States Environmental Protection Agency, Office of Pesticides and Toxic Substances. Vol. 8EHQ-1285-0578,

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