neodymium(3+) ion tris(cyclopenta-2,4-dien-1-ide)

• ChemBase ID: 138869
• Molecular Formular: C15H15Nd
• Molecular Mass: 339.5196
• Monoisotopic Mass: 337.02509848
• SMILES: C1=C[CH-]C=C1.C1=C[CH-]C=C1.C1=C[CH-]C=C1.[Nd+3]
• Canonical SMILES: [CH-]1C=CC=C1.[CH-]1C=CC=C1.[CH-]1C=CC=C1.[Nd+3]
• InChI: InChI=1S/3C5H5.Nd/c3*1-2-4-5-3-1;/h3*1-5H;/q3*-1;+3
• InChIKey: JQMGKZUFOXNIOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: neodymium(3+) ion tris(cyclopenta-2,4-dien-1-ide)
• IUPAC Traditional name: neodymium(3+) ion tris(cyclopentadienide)
• Synonyms: Tris(cyclopentadienyl)neodymium(III); 三(环戊二烯)钕(III)

Database IDs

• CAS Number: 1273-98-9
• EC Number: 215-057-9
• MDL Number: MFCD00145477
• PubChem SID: 162233120
• PubChem CID: 16052387

CALCULATED PROPERTIES

• Acid pKa: 16.226988
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.499
• LogD (pH = 7.4): 1.499
• Log P: 2.248
• Molar Refractivity: 21.715 cm^3
• Polarizability: 8.791516 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~235 °C(lit.)
• Boiling Point: 220 °C/0.01 mmHg(lit.)
• Flash Point: 167 °F; 75 °C

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 3395
• German water hazard class: 3
• Hazard Class: 4.3
• Packing Group: 2
• Risk Statements: 11-14/15
• Safety Statements: 7/8-43
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H261
• GHS Precautionary statements: P210-P231 + P232-P422
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3395 4.3/PG 2
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Purity: 99.9%
• Linear Formula: Nd(C5H5)3