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

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Name

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

EINECS N/A
CAS No. 12152-72-6 Density N/A
PSA 0.00000 LogP 1.26610
Solubility Not miscible or difficult to mix in water. Melting Point 8°C
Formula C9H8FeO3 Boiling Point 80.7 °C at 760 mmHg
Molecular Weight 220.008 Flash Point N/A
Transport Information UN 1993 Appearance N/A
Safety 16-26-36 Risk Codes 11-36/37/38
Molecular Structure Molecular Structure of 12152-72-6 (CYCLOHEXADIENE IRON TRICARBONYL) Hazard Symbols N/A
Synonyms

Cyclohexadieneirontricarbonyl (6CI);Iron, tricarbonyl(1,3-cyclohexadiene)- (7CI,8CI);1,3-Cyclohexadiene, iron complex;1,3-Cyclohexadieneiron tricarbonyl;Cyclohexadienetricarbonyliron;Tricarbonyl(1,3-cyclohexadiene)iron;Tricarbonyl(h4-1,3-cyclohexadiene)iron;iron(4+) cyclohexane-1,2,3,4-tetraide - carbon monooxide (1:1:3);

Article Data 4

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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