• ChemBase ID: 81827
• Molecular Formular: C11H3FeO
• Molecular Mass: 206.98592
• Monoisotopic Mass: 206.95332722
• SMILES: OC[C]1[C][C][C][C]1.[Fe].[C]1[C][C][C][C]1
• Canonical SMILES: [C]1[C][C][C][C]1.OC[C]1[C][C][C][C]1.[Fe]
• InChI: InChI=1S/C6H3O.C5.Fe/c7-5-6-3-1-2-4-6;1-2-4-5-3-1;/h7H,5H2
• InChIKey: HJBQLWJYOUMGPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• Synonyms: Hydroxymethyl ferrocene

Database IDs

• MDL Number: MFCD00040878
• PubChem SID: 162068946
• PubChem CID: 53395522

CALCULATED PROPERTIES

• Acid pKa: 14.182783
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.049000002
• LogD (pH = 7.4): -0.049000073
• Log P: -0.049
• Molar Refractivity: 27.3016 cm^3
• Polarizability: 9.357974 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true