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

• ChemBase ID: 147120
• Molecular Formular: C13H17FeN
• Molecular Mass: 243.12578
• Monoisotopic Mass: 243.07103705
• SMILES: CN(C)CC1=C[CH-]C=C1.C1=C[CH-]C=C1.[Fe+2]
• Canonical SMILES: [CH-]1C=CC=C1.CN(CC1=C[CH-]C=C1)C.[Fe+2]
• InChI: InChI=1S/C8H12N.C5H5.Fe/c1-9(2)7-8-5-3-4-6-8;1-2-4-5-3-1;/h3-6H,7H2,1-2H3;1-5H;/q2*-1;+2
• InChIKey: ISDNRMKSXGICTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-[(dimethylamino)methyl]cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
• IUPAC Traditional name: λ^2-iron(2+) ion 3-[(dimethylamino)methyl]cyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: (Ferrocenylmethyl)dimethylamine; Ferrocenemethylamine; N,N-Dimethylferrocenylmethylamine; (Dimethylaminomethyl)ferrocene; (二甲基氨基甲基)二茂铁

Database IDs

• CAS Number: 1271-86-9
• EC Number: 215-044-8
• MDL Number: MFCD00001433
• PubChem SID: 162241311; 24847394
• PubChem CID: 44828746

CALCULATED PROPERTIES

• Acid pKa: 15.988996
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.055698
• LogD (pH = 7.4): -0.48715127
• Log P: 2.1349
• Molar Refractivity: 40.2577 cm^3
• Polarizability: 15.829136 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 124-128 °C/2.5 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.228 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.59(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C13H17FeN

DETAILS

Sigma Aldrich - 119342

Packaging
10, 50 g in glass bottle