5-hydroxy-2,8,9-trioxa-1-ferrabicyclo[3.3.2]decane-3,7,10-trione amine

• ChemBase ID: 105005
• Molecular Formular: C6H8FeNO7
• Molecular Mass: 261.97522
• Monoisotopic Mass: 261.9650141
• SMILES: N.OC12CC(=O)O[Fe](OC(=O)C1)OC2=O
• Canonical SMILES: O=C1O[Fe]2OC(=O)CC(C1)(O)C(=O)O2.N
• InChI: InChI=1S/C6H8O7.Fe.H3N/c7-3(8)1-6(13,5(11)12)2-4(9)10;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;1H3/q;+3;/p-3
• InChIKey: FRHBOQMZUOWXQL-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2,8,9-trioxa-1-ferrabicyclo[3.3.2]decane-3,7,10-trione amine
• IUPAC Traditional name: 5-hydroxy-2,8,9-trioxa-1-ferrabicyclo[3.3.2]decane-3,7,10-trione amine
• Synonyms: Ammonium iron[III] citrate; FERRIC AMMONIUM CITRATE

Database IDs

• CAS Number: 1185-57-5
• EC Number: 214-686-6
• PubChem SID: 162091768
• PubChem CID: 44134719

CALCULATED PROPERTIES

• Acid pKa: 11.86321
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.08860019
• LogD (pH = 7.4): -0.08861493
• Log P: -0.7886
• Molar Refractivity: 32.8411 cm^3
• Polarizability: 17.351368 Å^3
• Polar Surface Area: 99.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 1539 °C
• Boiling Point: 2735 °C at 1013 hPa
• Auto Ignition Point: > 100 °C
• Density: 7.87 g/cm^3 at 25 °C
• Vapor Pressure: ca. .000001 hPa at 25 °C

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate, Protect from light
• RTECS: GE7540000
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• Hazard Class: 9
• Packing Group: III
• Australian Hazchem: 2X
• Risk Statements: R:36/37/38-58
• Safety Statements: S:20-25-26-29-37/39-61
• EU Classification: M7
• EU Hazard Identification Number: 13
• Emergency Response Guidebook(ERG) Number: 171

DETAILS

MP Biomedicals - 02158040

Brown powder.