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

• ChemBase ID: 295422
• Molecular Formular: C11H10FeO2
• Molecular Mass: 230.0409
• Monoisotopic Mass: 230.00301706
• SMILES: C1=CC(C=C1)[Fe]C1C=CC=C1C(=O)O
• Canonical SMILES: OC(=O)C1=CC=CC1[Fe]C1C=CC=C1
• InChI: InChI=1S/C6H5O2.C5H5.Fe/c7-6(8)5-3-1-2-4-5;1-2-4-5-3-1;/h1-4H,(H,7,8);1-5H
• InChIKey: VUJLGCHOGQEAED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-carboxycyclopenta-2,4-dien-1-yl)(cyclopenta-2,4-dien-1-yl)iron
• IUPAC Traditional name: (2-carboxycyclopenta-2,4-dien-1-yl)(cyclopenta-2,4-dien-1-yl)iron
• Synonyms: Carboxyferrocene; (Carboxycyclopentadienyl)cyclopentadienyliron; Ferrocenecarboxylic acid; 甲酸二茂铁

Database IDs

• CAS Number: 1271-42-7
• EC Number: 215-040-6
• MDL Number: MFCD00001430
• PubChem SID: 180680953
• PubChem CID: 15184011

CALCULATED PROPERTIES

• Acid pKa: 4.1463847
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.385399
• LogD (pH = 7.4): -1.360141
• Log P: 1.7558
• Molar Refractivity: 53.971 cm^3
• Polarizability: 22.112965 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 210°C dec.

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: P280G-P305+P351+P338

Product Information

• Purity: 98%