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

• ChemBase ID: 139044
• Molecular Formular: C27H39Er
• Molecular Mass: 530.85756
• Monoisotopic Mass: 529.23546925
• SMILES: CCCCC1=C[CH-]C=C1.CCCCC1=C[CH-]C=C1.CCCCC1=C[CH-]C=C1.[Er+3]
• Canonical SMILES: CCCCC1=C[CH-]C=C1.CCCCC1=C[CH-]C=C1.CCCCC1=C[CH-]C=C1.[Er+3]
• InChI: InChI=1S/3C9H13.Er/c3*1-2-3-6-9-7-4-5-8-9;/h3*4-5,7-8H,2-3,6H2,1H3;/q3*-1;+3
• InChIKey: XGKDHKBXKYVMJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: erbium(3+) ion tris(3-butylcyclopenta-2,4-dien-1-ide)
• IUPAC Traditional name: erbium(3+) ion tris(3-butylcyclopenta-2,4-dien-1-ide)
• Synonyms: Tris(butylcyclopentadienyl)erbium(III)

Database IDs

• CAS Number: 153608-51-6
• MDL Number: MFCD00145486
• PubChem SID: 24873008; 162233295
• PubChem CID: 71310207

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: false

PROPERTIES

Physical Property

• Apperance: liquid
• Boiling Point: 240 °C/0.1 mmHg(lit.)
• Flash Point: 204.8 °F; 96 °C
• Density: 1.309 g/mL at 25 °C(lit.)

Safety Information

• UN Number: 3394
• German water hazard class: 3
• Hazard Class: 4.2
• Packing Group: 1
• Risk Statements: 17
• Safety Statements: 16-36/37/39
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H250-H261
• GHS Precautionary statements: P222-P231 + P232-P422
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 3394 4.2/PG 1

Product Information

• Purity: 99.9% trace metals basis
• Linear Formula: Er(C5H4C4H9)3