[1-(propan-2-yl)cyclopenta-2,4-dien-1-yl]sodium

• ChemBase ID: 150292
• Molecular Formular: C8H11Na
• Molecular Mass: 130.16271
• Monoisotopic Mass: 130.07584463
• SMILES: CC(C)C1(C=CC=C1)[Na]
• Canonical SMILES: CC(C1([Na])C=CC=C1)C
• InChI: InChI=1S/C8H11.Na/c1-7(2)8-5-3-4-6-8;/h3-7H,1-2H3
• InChIKey: YPRNTBMNGJCVBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(propan-2-yl)cyclopenta-2,4-dien-1-yl]sodium
• IUPAC Traditional name: (1-isopropylcyclopenta-2,4-dien-1-yl)sodium
• Synonyms: [1-(1-Methylethyl)-2,4-cyclopentadien-1-yl] sodium; Sodium isopropylcyclopentadienide; 异丙基环戊二烯钠盐

Database IDs

• CAS Number: 65090-77-9
• MDL Number: MFCD00145308
• PubChem SID: 162244453; 24871629
• PubChem CID: 16213221

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.0277
• LogD (pH = 7.4): 2.0277
• Log P: 2.0277
• Molar Refractivity: 37.6689 cm^3
• Polarizability: 15.931418 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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

• Empirical Formula (Hill Notation): C8H11Na

DETAILS

Sigma Aldrich - 479551

Packaging
5 g in ampule
Application
Reactant for synthesis of:
• Ruthenium-based bioconjugates1
• Cobalt sandwich diphosphine ligand and its chelated palladium complex2
• Niobium and zirconium complexes with asymmetrically substituted ansa ligands3
• Substituted vanadocenes4
• Isopropyl substituted cyclopentadiene ligands5