bis(cyclopentanecarboxylic acid) iron

• ChemBase ID: 108817
• Molecular Formular: C12H20FeO4
• Molecular Mass: 284.1298
• Monoisotopic Mass: 284.07109662
• SMILES: [Fe].OC(=O)C1CCCC1.OC(=O)C1CCCC1
• Canonical SMILES: OC(=O)C1CCCC1.OC(=O)C1CCCC1.[Fe]
• InChI: InChI=1S/2C6H10O2.Fe/c2*7-6(8)5-3-1-2-4-5;/h2*5H,1-4H2,(H,7,8)
• InChIKey: TVIVBANEEXZBHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(cyclopentanecarboxylic acid) iron
• IUPAC Traditional name: bis(cyclopentanecarboxylic acid) iron
• Synonyms: 1-1'-FERROCENEDICARBOXYLIC ACID

Database IDs

• CAS Number: 1293-87-4
• PubChem SID: 162094611
• PubChem CID: 24721538

CALCULATED PROPERTIES

• Acid pKa: 4.722388
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6017201
• LogD (pH = 7.4): -1.1757828
• Log P: 1.4455879
• Molar Refractivity: 29.2449 cm^3
• Polarizability: 11.591434 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39

DETAILS

MP Biomedicals - 05208849

MP Biomedicals Rare Chemical collection