cobalt(3+) ion bis(3-ethylcyclopenta-2,4-dien-1-ide) hexafluoro-λ5-phosphanuide

• ChemBase ID: 136800
• Molecular Formular: C14H18CoF6P
• Molecular Mass: 390.1901002
• Monoisotopic Mass: 390.03822653
• SMILES: CCC1=C[CH-]C=C1.F[P-](F)(F)(F)(F)F.[Co+3].CCC1=C[CH-]C=C1
• Canonical SMILES: F[P-](F)(F)(F)(F)F.CCC1=C[CH-]C=C1.CCC1=C[CH-]C=C1.[Co+3]
• InChI: InChI=1S/2C7H9.Co.F6P/c2*1-2-7-5-3-4-6-7;;1-7(2,3,4,5)6/h2*3-6H,2H2,1H3;;/q2*-1;+3;-1
• InChIKey: DTNNIMKEZPODFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cobalt(3+) ion bis(3-ethylcyclopenta-2,4-dien-1-ide) hexafluoro-λ^5-phosphanuide
• IUPAC Traditional name: cobalt(3+) ion bis(3-ethylcyclopenta-2,4-dien-1-ide) hexafluorophosphate
• Synonyms: Bis(ethylcyclopentadienyl)cobalt(III) hexafluorophosphate; 双(乙基环戊二烯)六氟磷酸钴(III)

Database IDs

• CAS Number: 52308-79-9
• MDL Number: MFCD01863702
• PubChem SID: 24873639; 162231069
• PubChem CID: 71309989

CALCULATED PROPERTIES

• Acid pKa: 16.09564
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.18693
• LogD (pH = 7.4): 2.18693
• Log P: 3.1115
• Molar Refractivity: 31.3572 cm^3
• Polarizability: 12.389141 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-151 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C14H18CoF6P