λ2-iron(2+) ion 3-[1-(dimethylamino)ethyl]cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide

• ChemBase ID: 142616
• Molecular Formular: C14H19FeN
• Molecular Mass: 257.15236
• Monoisotopic Mass: 257.08668711
• SMILES: CC(C1=C[CH-]C=C1)N(C)C.C1=C[CH-]C=C1.[Fe+2]
• Canonical SMILES: [CH-]1C=CC=C1.CN(C(C1=C[CH-]C=C1)C)C.[Fe+2]
• InChI: InChI=1S/C9H14N.C5H5.Fe/c1-8(10(2)3)9-6-4-5-7-9;1-2-4-5-3-1;/h4-8H,1-3H3;1-5H;/q2*-1;+2
• InChIKey: UNMQCGHIBZALKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-[1-(dimethylamino)ethyl]cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
• IUPAC Traditional name: λ^2-iron(2+) ion 3-[1-(dimethylamino)ethyl]cyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: N,N-Dimethyl-1-ferrocenylethylamine; α-(N,N-Dimethylamino)ethylferrocene; N,N-二甲基-1-二茂铁乙胺; α-(N,N-二甲氨基)乙基二茂铁

Database IDs

• CAS Number: 31904-34-4
• MDL Number: MFCD01074444
• PubChem SID: 162236842
• PubChem CID: 71310773

CALCULATED PROPERTIES

• Acid pKa: 15.967698
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.7526498
• LogD (pH = 7.4): -0.3525253
• Log P: 2.548
• Molar Refractivity: 44.6765 cm^3
• Polarizability: 17.675486 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.239 g/mL at 25 °C
• Refractive Index: n20/D 1.587

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: (C5H5)Fe(C5H4CH(CH3)N(CH3)2)

DETAILS

Sigma Aldrich - 698547

Packaging
1 g in glass bottle
Application
Reactant for synthesis of:
• Frustrated Lewis pairs1
• Substituted ferrocenecarboxylic acids and esters2Reactant for polymer-supported ferrocene derivatives3