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

• ChemBase ID: 295021
• Molecular Formular: C12H14FeO
• Molecular Mass: 230.08396
• Monoisotopic Mass: 230.03940257
• SMILES: CC(C1=CC=C[CH-]1)O.[CH-]1C=CC=C1.[Fe+2]
• Canonical SMILES: [CH-]1C=CC=C1.CC(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
• InChIKey: YDZCBKCOBVVHFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 2-(1-hydroxyethyl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
• IUPAC Traditional name: λ^2-iron(2+) ion 2-(1-hydroxyethyl)cyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: 1-Hydroxyethylferrocene; alpha-Methylferrocenemethanol; (±)-1-Ferrocenylethanol; (+/-)-1-二茂铁基乙醇

Database IDs

• CAS Number: 1277-49-2
• MDL Number: MFCD00013752
• PubChem SID: 180680552
• PubChem CID: 16057797

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
• Flash Point: >100°C(212°F)

Safety Information

• RTECS: LK0730000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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%