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

• ChemBase ID: 147336
• Molecular Formular: C10H15Na
• Molecular Mass: 158.21587
• Monoisotopic Mass: 158.10714476
• SMILES: CC1=C(C(C(=C1C)C)(C)[Na])C
• Canonical SMILES: CC1=C(C)C(C(=C1C)C)(C)[Na]
• InChI: InChI=1S/C10H15.Na/c1-6-7(2)9(4)10(5)8(6)3;/h1-5H3
• InChIKey: NWRNNTRBUPLTKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (pentamethylcyclopenta-2,4-dien-1-yl)sodium
• IUPAC Traditional name: (pentamethylcyclopenta-2,4-dien-1-yl)sodium
• Synonyms: (Pentamethylcyclopentadienyl)sodium; Sodium pentamethylcyclopentadiene; Sodium pentamethylcyclopentadienide solution; 五甲基环戊二烯钠 溶液

Database IDs

• CAS Number: 40585-51-1
• MDL Number: MFCD00064794
• PubChem SID: 162241526; 24864883
• PubChem CID: 3650476

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: 19.625349 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 1.4 °F; -17 °C
• Density: 0.905 g/mL at 25 °C

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-19-36/37
• Safety Statements: 16-26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• RID/ADR: UN 1993 3/PG 2
• Supplemental Hazard Statements: May form explosive peroxides.

Product Information

• Concentration: 0.5 M in THF
• Empirical Formula (Hill Notation): C10H15Na

DETAILS

Sigma Aldrich - 401811

Packaging
50, 100 mL in Sure/Seal™