λ2-iron(2+) ion 2-[(1S)-1-hydroxyethyl]cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide

• ChemBase ID: 295023
• Molecular Formular: C12H14FeO
• Molecular Mass: 230.08396
• Monoisotopic Mass: 230.03940257
• SMILES: C[C@@H](C1=CC=C[CH-]1)O.[CH-]1C=CC=C1.[Fe+2]
• Canonical SMILES: [CH-]1C=CC=C1.C[C@@H](C1=CC=C[CH-]1)O.[Fe+2]
• InChI: InChI=1S/C7H9O.C5H5.Fe/c1-6(8)7-4-2-3-5-7;1-2-4-5-3-1;/h2-6,8H,1H3;1-5H;/q2*-1;+2/t6-;;/m0../s1
• InChIKey: YDZCBKCOBVVHFT-ILKKLZGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 2-[(1S)-1-hydroxyethyl]cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
• IUPAC Traditional name: λ^2-iron(2+) ion 2-[(1S)-1-hydroxyethyl]cyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: (S)-1-Ferrocenylethanol; (S)-1-二茂铁基乙醇

Database IDs

• CAS Number: 33136-66-2
• EC Number: 000-000-0
• MDL Number: MFCD01074672
• PubChem SID: 180680554
• PubChem CID: 73994971

CALCULATED PROPERTIES

• Acid pKa: 15.430212
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.8781651
• LogD (pH = 7.4): 0.8781651
• Log P: 1.8258
• Molar Refractivity: 32.9497 cm^3
• Polarizability: 13.025303 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-79°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 99%