(pentamethylcyclopenta-2,4-dien-1-yl)potassium

• ChemBase ID: 137574
• Molecular Formular: C10H15K
• Molecular Mass: 174.3244
• Monoisotopic Mass: 174.08108216
• SMILES: CC1=C(C(C(=C1C)C)(C)[K])C
• Canonical SMILES: CC1=C(C)C(C(=C1C)C)(C)[K]
• InChI: InChI=1S/C10H15.K/c1-6-7(2)9(4)10(5)8(6)3;/h1-5H3
• InChIKey: XJLFQRRHDGCZLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (pentamethylcyclopenta-2,4-dien-1-yl)potassium
• IUPAC Traditional name: (pentamethylcyclopenta-2,4-dien-1-yl)potassium
• Synonyms: Potassium pentamethylcyclopentadienide; 五甲基环戊二烯钾

Database IDs

• CAS Number: 94348-92-2
• MDL Number: MFCD00799575
• PubChem SID: 162231836; 24869957
• PubChem CID: 10899176

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.7699
• LogD (pH = 7.4): 1.7699
• Log P: 1.7699
• Molar Refractivity: 45.8013 cm^3
• Polarizability: 20.103857 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >230 °C(lit.)

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 3393
• German water hazard class: 3
• Hazard Class: 4.2
• Packing Group: 1
• Risk Statements: 17
• Safety Statements: 6-16-24-36/37/39
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H250-H261
• GHS Precautionary statements: P222-P231 + P232-P422
• Personal Protective Equipment: Eyeshields, Faceshields, 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 3393 4.2/PG 1

Product Information

• Empirical Formula (Hill Notation): C10H15K

DETAILS

Sigma Aldrich - 462241

Packaging
5 g in glass bottle
Application
Reactant for synthesis of:
• Starting materials for low and high-valent uranium chemistry1
• Heterometallic ytterbium-alkali-metal boratabenzene complexes2
• Sandwich complexes of di- and trivalent ytterbium3
• Samarium(II) borohydrides4
• Half-sandwich scandium complexes5
• Rare-earth metal complexes6