Acetylferrocene

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Names

[ Name ]:
Acetylferrocene

[Synonym ]:
acetyl-ferrocen
1-ACETYLFERROCENE
EINECS 215-043-2
Monacetylferrocene
Acetylferrocene
Acetoferrocene
ferrocenyl methyl ketone
Iron(2+) 2,4-cyclopentadienide 1-(2,4-cyclopentadien-1-ylidene)ethanolate (1:1:1)
1-Ferrocenylethanone
MFCD00001432
Ferrocene, acetyl-
Monoacetylferrocene
Ferrocene,acetyl

Chemical & Physical Properties

[ Boiling Point ]:
160-163 °C (3.0004 mmHg)

[ Melting Point ]:
81-83 °C(lit.)

[ Molecular Formula ]:
C₁₂H₁₂FeO

[ Molecular Weight ]:
228.068

[ Flash Point ]:
160-163°C/4mm

[ Exact Mass ]:
228.023758

[ PSA ]:
17.07000

[ LogP ]:
1.99970

[ Vapour Pressure ]:
1.77mmHg at 25°C

[ Index of Refraction ]:
1.502

[ Stability ]:
Stable. Incompatible with strong oxidizing agents, reducing agents, strong acids, strong bases.

[ Water Solubility ]:
insoluble

MSDS

Click to get detail MSDS

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :: OB3700000

CHEMICAL NAME :: Ketone, ferrocenyl methyl

CAS REGISTRY NUMBER :: 1271-55-2

LAST UPDATED :: 199710

DATA ITEMS CITED :: 9

MOLECULAR FORMULA :: C12-H12-Fe-O

MOLECULAR WEIGHT :: 228.09

WISWESSER LINE NOTATION :: L5OJ O-FE-- OL5OJ AV1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 25 mg/kg

TOXIC EFFECTS :: Behavioral - somnolence (general depressed activity) Vascular - regional or general arteriolar or venous dilation Lungs, Thorax, or Respiration - dyspnea

REFERENCE :: NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0570920

TYPE OF TEST :: LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :: Administration onto the skin

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 500 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: EPASR* United States Environmental Protection Agency, Office of Pesticides and Toxic Substances. (U.S. Environmental Protection Agency, 401 M St., SW, Washington, DC 20460) History unknown. Volume(issue)/page/year: 8EHQ-1285-0578

TYPE OF TEST :: LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :: Intraperitoneal

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 25 mg/kg

TOXIC EFFECTS :: Behavioral - convulsions or effect on seizure threshold Vascular - regional or general arteriolar or venous dilation Lungs, Thorax, or Respiration - dyspnea

REFERENCE :: NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0570920

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 50 mg/kg

TOXIC EFFECTS :: Behavioral - somnolence (general depressed activity) Behavioral - tremor Vascular - regional or general arteriolar or venous dilation

REFERENCE :: NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0570920

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Intraperitoneal

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 25 mg/kg

TOXIC EFFECTS :: Behavioral - tremor Gastrointestinal - changes in structure or function of salivary glands Skin and Appendages - hair

REFERENCE :: NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0570920

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Intravenous

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 75 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) Volume(issue)/page/year: NX#08812

TYPE OF TEST :: LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :: Ocular

SPECIES OBSERVED :: Rodent - rabbit

DOSE/DURATION :: 30 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: TOLED5 Toxicology Letters. (Elsevier Science Pub. B.V., POB 211, 1000 AE Amsterdam, Netherlands) V.1- 1977- Volume(issue)/page/year: 38,103,1987

Safety Information

[ Hazard Codes ]:
T+

[ Risk Phrases ]:
R28

[ Safety Phrases ]:
S28-S36/37-S45-S28A-S1

[ RIDADR ]:
UN 2811 6.1/PG 2

[ WGK Germany ]:
3

[ RTECS ]:
OB3700000

[ Packaging Group ]:
II

[ Hazard Class ]:
6.1

[ HS Code ]:
29310095

Synthetic Route

Click to get detail synthetic route

Precursor & DownStream

Precursor

FERROCENE
Acetyl chloride
Ethanoic anhydride
Ferrocenecarboxaldehyde
METHYLMAGNESIUM BROMIDE
(2α)-Ethynylferrocene
mercuric acetate
Ethane, 1,1-dichloro-
Succinic anhydride

DownStream

Ferroceneacetic Acid
Vinylferrocene
1-Ferrocenylethanol
(2α)-Ethynylferrocene
ferrocenecarboxylic acid
(1-chloro-2-formylvinyl)ferrocene
methyl 1-(3-ethoxypropyl)-2-imino-10-methyl-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylate
cyclopenta-1,3-diene; 3-(1-cyclopenta-1,4-dienyl)-1-phenyl-prop-2-en-1-one; iron(+2) cation
Hydrochloric acid

Customs

[ HS Code ]: 2914299000

[ Summary ]:
2914299000. other cyclanic, cyclenic or cyclotherpenic ketones without other oxygen function. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:5.5%. General tariff:30.0%

Related Compounds

5-Fluoro-2-(trifluoromethylsulphonyl)aniline
Thiazolo[2,3-c]-1,2,4-triazole-3-carboxylic acid, 5-(3-methoxyphenyl)-
4-Amino-2-chloro-5-(3-hydroxyprop-1-yn-1-yl)benzonitrile
1-(4-tert-butoxyphenyl)propan-1-amine
4-Chloro-3'-methoxy-biphenyl-2-ylamine
1-(5-Methylpyrimidin-2-yl)propan-1-one
3-(4-Methoxyphenyl)-5-methylaniline
(R)-Benzyl (1-amino-3-hydroxy-1-oxopropan-2-yl)carbamate
3-Acetamido-4-propoxybenzoic acid
(2R)-2-[[(1R)-1-(2-Bromo-4-methoxyphenyl)ethoxy]methyl]oxirane

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