yttrium(3+) ion tris(3-butylcyclopenta-2,4-dien-1-ide)

• ChemBase ID: 145893
• Molecular Formular: C27H39Y
• Molecular Mass: 452.50441
• Monoisotopic Mass: 452.21102425
• SMILES: CCCCC1=C[CH-]C=C1.CCCCC1=C[CH-]C=C1.CCCCC1=C[CH-]C=C1.[Y+3]
• Canonical SMILES: CCCCC1=C[CH-]C=C1.CCCCC1=C[CH-]C=C1.CCCCC1=C[CH-]C=C1.[Y+3]
• InChI: InChI=1S/3C9H13.Y/c3*1-2-3-6-9-7-4-5-8-9;/h3*4-5,7-8H,2-3,6H2,1H3;/q3*-1;+3
• InChIKey: LENBFUPPTRUHFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: yttrium(3+) ion tris(3-butylcyclopenta-2,4-dien-1-ide)
• IUPAC Traditional name: yttrium(3+) ion tris(3-butylcyclopenta-2,4-dien-1-ide)
• Synonyms: Tris(butylcyclopentadienyl)yttrium(III); 三(丁基环戊二烯)化钇(III)

Database IDs

• CAS Number: 312739-77-8
• MDL Number: MFCD00145473
• PubChem SID: 162240093; 24874419
• PubChem CID: 71311194

CALCULATED PROPERTIES

• Acid pKa: 16.093805
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.0760672
• LogD (pH = 7.4): 3.0760672
• Log P: 3.9041
• Molar Refractivity: 40.5592 cm^3
• Polarizability: 16.081125 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 134.6 °F; 57 °C
• Density: 1.11 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5685(lit.)

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 3399
• German water hazard class: 3
• Hazard Class: 4.3
• Packing Group: 2
• Risk Statements: 10-14/15
• Safety Statements: 43
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H261
• GHS Precautionary statements: P231 + P232-P422
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3399 4.3/PG 2
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Purity: 99.9% trace metals basis
• Linear Formula: Y(C5H4CH2(CH2)2CH3)3

DETAILS

Sigma Aldrich - 524522

General description
Atomic number of base material: 39 Yttrium
Packaging
5 mL in ampule