λ2-iron(2+) ion 3-(11-sulfanylundecyl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide

• ChemBase ID: 144442
• Molecular Formular: C21H32FeS
• Molecular Mass: 372.38878
• Monoisotopic Mass: 372.15740952
• SMILES: C1=C[CH-]C=C1.C1(=C[CH-]C=C1)CCCCCCCCCCCS.[Fe+2]
• Canonical SMILES: C1=CC=C[CH-]1.SCCCCCCCCCCCC1=C[CH-]C=C1.[Fe+2]
• InChI: InChI=1S/C16H27S.C5H5.Fe/c17-15-11-7-5-3-1-2-4-6-8-12-16-13-9-10-14-16;1-2-4-5-3-1;/h9-10,13-14,17H,1-8,11-12,15H2;1-5H;/q2*-1;+2
• InChIKey: JKOWKXHCMQEEQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-(11-sulfanylundecyl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
• IUPAC Traditional name: λ^2-iron(2+) ion 3-(11-sulfanylundecyl)cyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: 11-(Mercaptoundecyl)ferrocene; 11-(Ferrocenyl)undecanethiol

Database IDs

• CAS Number: 127087-36-9
• MDL Number: MFCD20264873
• PubChem SID: 162238657
• PubChem CID: 71311085

CALCULATED PROPERTIES

• Acid pKa: 10.200824
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 6.002731
• LogD (pH = 7.4): 6.002102
• Log P: 6.3327
• Molar Refractivity: 80.7235 cm^3
• Polarizability: 32.03563 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 36-41 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C21H32FeS

DETAILS

Sigma Aldrich - 738905

Packaging
250 mg in glass bottle