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Substance Name: Ferrocene
RN: 102-54-5
UNII: U96PKG90JQ
InChIKey: KTWOOEGAPBSYNW-UHFFFAOYSA-N

Note

  • Antiknock additive for gasoline; catalyst.

Molecular Formula

  • C10-H10-Fe

Molecular Weight

  • 186.034
 

Classification Codes

Classification Codes

  • Mutation Data
  • Organometallic
  • Tumor Data

Superlist Classification Codes

  • TWA (15 ppm total dust; 5 ppm resp fraction)
  • TWA 10 mg/m3
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Names and Synonyms

Name of Substance

  • Ferrocene

Synonyms

  • AI3-23119
  • Biscyclopentadienyliron
  • Catane
  • CCRIS 3195
  • Di(pi-cyclopentadienyl)iron
  • Di-2,4-cyclopentadien-1-yliron
  • Dicyclopentadienyl iron
  • EC 203-039-3
  • EINECS 203-039-3
  • Ferrocene
  • Ferrotsen
  • HSDB 2878
  • Iron bis(cyclopentadiene)
  • Iron bis(cyclopentadienide)
  • Iron dicyclopentadienyl
  • Iron, bis(eta5-2,4-cyclopentadien-1-yl)-
  • NSC 2033
  • UNII-U96PKG90JQ

Systematic Name

  • Ferrocene

Superlist Names

  • Dicyclopentadienyl iron
  • Ferrocene

Registry Numbers

CAS Registry Number

  • 102-54-5

FDA UNII

  • U96PKG90JQ

Other Registry Numbers

  • 1080518-86-0
  • 51364-12-6
  • 55404-68-7
  • 774583-14-1
  • 856324-92-0
  • 856780-21-7

System Generated Number

  • 0000102545

Structure Descriptors

InChI

1S/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;/q2*-1;+2

InChIKey

KTWOOEGAPBSYNW-UHFFFAOYSA-N

Smiles

C1=C[CH-]C=C1.C=1C=C[CH-]C1.[Fe+2]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mammal (species unspecified) LC inhalation > 21700ug/m3 (21.7mg/m3)   "Spravochnik po Toksikologii i Gigienicheskim Normativam Vol. -, Pg. 228, 1999.
mouse LD50 intraperitoneal 335mg/kg (335mg/kg)   Progress Report for Contract No. PH-43-64-886, Submitted to the National Cancer Institute by The Institute of Chemical Biology, University of San Francisco. Vol. PH43-64-886,
mouse LD50 intravenous 178mg/kg (178mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02382,
mouse LD50 oral 832mg/kg (832mg/kg)   British Journal of Pharmacology and Chemotherapy. Vol. 24, Pg. 352, 1965.
rat LD50 intraperitoneal 500mg/kg (500mg/kg)   Progress Report for Contract No. PH-43-64-886, Submitted to the National Cancer Institute by The Institute of Chemical Biology, University of San Francisco. Vol. PH43-64-886,
rat LD50 oral 1320mg/kg (1320mg/kg)   Shell Chemical Company. Unpublished Report. Vol. -, Pg. 5, 1961.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 172.5 deg C   EXP
Boiling Point 249 deg C   EXP
log P (octanol-water) 3.280 (none)   EST
Atmospheric OH Rate Constant 3.81E-10 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.