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Iron,tricarbonyl[(1,2,3,4-η)-1,3-cyclohexadiene]-

  • Name Iron,tricarbonyl[(1,2,3,4-η)-1,3-cyclohexadiene]-
  • EINECSN/A
  • CAS No. 12152-72-6
  • DensityN/A
  • PSA0.00000
  • LogP1.26610
  • SolubilityNot miscible or difficult to mix in water.
  • Melting Point8°C
  • FormulaC9H8FeO3
  • Boiling Point80.7 °C at 760 mmHg
  • Molecular Weight220.008
  • Flash PointN/A
  • Transport InformationUN 1993
  • AppearanceN/A
  • Safety16-26-36
  • Risk Codes11-36/37/38
  • Molecular Structure
    Molecular Structure of 12152-72-6 (CYCLOHEXADIENE IRON TRICARBONYL)
  • Hazard SymbolsN/A
  • SynonymsN/A
  • Article Data4

Iron,tricarbonyl[(1,2,3,4-η)-1,3-cyclohexadiene]- Specification

The Iron,tricarbonyl[(1,2,3,4-η)-1,3-cyclohexadiene]-, with the CAS registry number 12152-72-6, has the systematic name of iron(4+) cyclohexane-1,2,3,4-tetraide - carbon monooxide (1:1:3). It is a kind of air sensitive, and the molecular formula of the chemical is C9H8FeO3.

The characteristics of Iron,tricarbonyl[(1,2,3,4-η)-1,3-cyclohexadiene]- are as followings: (1)ACD/LogP: 3.39; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 0; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 0; (6)Polar Surface Area: 0 Å2; (7)Enthalpy of Vaporization: 29.97 kJ/mol; (8)Boiling Point: 80.7 °C at 760 mmHg; (9)Vapour Pressure: 93.7 mmHg at 25°C.  

You should be cautious while dealing with this chemical. It is a kind of flammable chemical which irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Keep away from sources of ignition - No smoking; Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.  

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [Fe+4].[C-]#[O+].[O+]#[C-].[O+]#[C-].[CH-]1[CH-][CH-][CH-]CC1
(2)InChI: InChI=1/C6H8.3CO.Fe/c1-2-4-6-5-3-1;3*1-2;/h1-4H,5-6H2;;;;/q-4;;;;+4
(3)InChIKey: TXBWKYDGMSYCHC-UHFFFAOYAI

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