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

• ChemBase ID: 137586
• Molecular Formular: C14H19FeN
• Molecular Mass: 257.15236
• Monoisotopic Mass: 257.08668711
• SMILES: C[C@@H](C1=C[CH-]C=C1)N(C)C.C1=C[CH-]C=C1.[Fe+2]
• Canonical SMILES: [CH-]1C=CC=C1.CN([C@H](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/t8-;;/m0../s1
• InChIKey: UNMQCGHIBZALKM-JZGIKJSDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 31886-57-4
• MDL Number: MFCD00066272
• PubChem SID: 162231848; 24865084; 24861226
• PubChem CID: 71310062

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

• Apperance: dark brown
• Boiling Point: 120-121 °C/0.7 mmHg(lit.)
• Flash Point: 203 °F; 95 °C
• Density: 1.222 g/mL at 20 °C(lit.)
• Optical Rotation: [α]20/D -13°, c = 1 in ethanol (5 h); [α]20/D -14±1°, c = 1.5% in ethanol

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥95%; ≥98.0% (T)
• Empirical Formula (Hill Notation): C14H19FeN

DETAILS

Sigma Aldrich - 40241

Packaging
1 mL in glass bottle