CAS No.1271-55-2,Acetylferrocene Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	1271-55-2
Name:	Acetylferrocene
Article Data:	183
Cas Database

Formula:	C₁₂H₁₂FeO
Molecular Weight:	228.074
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;
EINECS:	215-043-2
Density:	1.014g/cm³
Melting Point:	81-86 ºC
Boiling Point:	218 ºC at 760 mmHg
Flash Point:	99.1 ºC
Solubility:	insoluble in water
Appearance:	orange crystalline powder
Hazard Symbols:	T+
Risk Codes:	28
Safety:	28-36/37-45-1
Transport Information:	UN 2811 6.1/PG 2
PSA:	17.07000
LogP:	1.99970

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Consensus Reports

Reported in EPA TSCA Inventory.

Standards and Recommendations

DOT Classification: 3; Label: Flammable Liquid

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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