λ2-chromium(2+) ion bis(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-ide)

• ChemBase ID: 151597
• Molecular Formular: C18H26Cr
• Molecular Mass: 294.39514
• Monoisotopic Mass: 294.14395833
• SMILES: CC1=C(C(=C([CH-]1)C)C)C.CC1=C(C(=C([CH-]1)C)C)C.[Cr+2]
• Canonical SMILES: CC1=C(C)C(=C([CH-]1)C)C.CC1=C(C)C(=C([CH-]1)C)C.[Cr+2]
• InChI: InChI=1S/2C9H13.Cr/c2*1-6-5-7(2)9(4)8(6)3;/h2*5H,1-4H3;/q2*-1;+2
• InChIKey: ZZGBWOCGOOZKCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-chromium(2+) ion bis(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-ide)
• IUPAC Traditional name: λ^2-chromium(2+) ion bis(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-ide)
• Synonyms: 1,1′,2,2′,3,3′,4,4′-Octamethylchromocene; Bis(tetramethylcyclopentadienyl)chromium(II); 双(四甲基环戊二烯)铬(II)

Database IDs

• CAS Number: 82066-37-3
• MDL Number: MFCD01862451
• PubChem SID: 24880034; 162245749
• PubChem CID: 50919678

CALCULATED PROPERTIES

• Acid pKa: 16.327389
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.472445
• LogD (pH = 7.4): 2.472445
• Log P: 4.1168
• Molar Refractivity: 41.8798 cm^3
• Polarizability: 15.815795 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106-111 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C18H26Cr

DETAILS

Sigma Aldrich - 562432

Application
Investigations of chromium valence by electron energy loss spectroscopy1