bis(2-carboxycyclopenta-2,4-dien-1-yl)iron

• ChemBase ID: 295409
• Molecular Formular: C12H10FeO4
• Molecular Mass: 274.0504
• Monoisotopic Mass: 273.9928463
• SMILES: C1=CC(C(=C1)C(=O)O)[Fe]C1C=CC=C1C(=O)O
• Canonical SMILES: OC(=O)C1=CC=CC1[Fe]C1C=CC=C1C(=O)O
• InChI: InChI=1S/2C6H5O2.Fe/c2*7-6(8)5-3-1-2-4-5;/h2*1-4H,(H,7,8)
• InChIKey: ISVVAJYTLASNEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2-carboxycyclopenta-2,4-dien-1-yl)iron
• IUPAC Traditional name: bis(2-carboxycyclopenta-2,4-dien-1-yl)iron
• Synonyms: 1,1'-Dicarboxyferrocene; Bis(carboxycyclopentadienyl)iron; 1,1'-Ferrocenedicarboxylic acid; 1,1'-二茂铁二甲酸

Database IDs

• CAS Number: 1293-87-4
• EC Number: 215-068-9
• MDL Number: MFCD00001423
• PubChem SID: 180680940
• PubChem CID: 228209

CALCULATED PROPERTIES

• Acid pKa: 3.5933228
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9998671
• LogD (pH = 7.4): -5.3503666
• Log P: 1.1404
• Molar Refractivity: 59.9702 cm^3
• Polarizability: 24.586586 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%