cyclohexa-1,3-diene tris(methanidylidyneoxidanium) iron

• ChemBase ID: 303368
• Molecular Formular: C9H8FeO3
• Molecular Mass: 220.00302
• Monoisotopic Mass: 219.98228162
• SMILES: C1CC=CC=C1.[Fe].[C-]#[O+].[C-]#[O+].[C-]#[O+]
• Canonical SMILES: C1CC=CC=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
• InChI: InChI=1S/C6H8.3CO.Fe/c1-2-4-6-5-3-1;3*1-2;/h1-4H,5-6H2
• InChIKey: OVNCEUCQDGRASI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexa-1,3-diene tris(methanidylidyneoxidanium) iron
• IUPAC Traditional name: 1,3-cyclohexadiene tris(carbon monoxide) iron
• Synonyms: Tricarbonylcyclohexadiene iron; (Cyclohexadiene)iron tricarbonyl; 三羰基环己二烯基铁

Database IDs

• CAS Number: 12152-72-6
• MDL Number: MFCD00070435

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.9435687
• LogD (pH = 7.4): 1.9435687
• Log P: 1.9435687
• Molar Refractivity: 29.8392 cm^3
• Polarizability: 10.6272135 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Melting Point: 8°C

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Toxic (T)
• UN Number: UN3281
• Hazard Class: 6.1
• Packing Group: II
• Risk Statements: 23/25
• Safety Statements: 9-28-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H300-H330
• GHS Precautionary statements: P260-P301+P310-P304+P340-P320-P330-P405-P501A

Product Information

• Purity: 97+%