1-ferra-1,1'-spirobi[pentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-6-carboxylic acid

• ChemBase ID: 108394
• Molecular Formular: C11H10FeO2
• Molecular Mass: 230.0409
• Monoisotopic Mass: 230.00301706
• SMILES: OC(=O)C12C3C4C5C1[Fe]16782345C2C1C6C7C82
• Canonical SMILES: OC(=O)C12C3[Fe]4567892(C1C5C34)C1C8C7C6C91
• 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: 1-ferra-1,1'-spirobi[pentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-6-carboxylic acid
• IUPAC Traditional name: 1-ferra-1,1'-spirobi[pentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-6-carboxylic acid
• Synonyms: FERROCENE MONOCARBOXYLIC ACID

Database IDs

• CAS Number: 1271-42-7
• EC Number: 215-040-6
• PubChem SID: 162094374
• PubChem CID: 11986122

CALCULATED PROPERTIES

• Acid pKa: 3.6864572
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.3364105
• LogD (pH = 7.4): -5.918122
• Log P: -2.5221
• Molar Refractivity: 40.8504 cm^3
• Polarizability: 20.295668 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• 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 - 05207201

MP Biomedicals Rare Chemical collection