dichromiumbis(ylium); tetrakis(methanidylidyneoxidanium); bis(pentamethylcyclopenta-2,4-dien-1-ide)

• ChemBase ID: 145653
• Molecular Formular: C24H30Cr2O4
• Molecular Mass: 486.4848
• Monoisotopic Mass: 486.09542444
• SMILES: [C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr+][Cr+].CC1=C([C-](C(=C1C)C)C)C.CC1=C([C-](C(=C1C)C)C)C
• Canonical SMILES: C[C-]1C(=C(C(=C1C)C)C)C.C[C-]1C(=C(C(=C1C)C)C)C.[O+]#[C-].[O+]#[C-].[O+]#[C-].[O+]#[C-].[Cr+][Cr+]
• InChI: InChI=1S/2C10H15.4CO.2Cr/c2*1-6-7(2)9(4)10(5)8(6)3;4*1-2;;/h2*1-5H3;;;;;;/q2*-1;;;;;2*+1
• InChIKey: JSRHJUSRXANKIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dichromiumbis(ylium); tetrakis(methanidylidyneoxidanium); bis(pentamethylcyclopenta-2,4-dien-1-ide)
• IUPAC Traditional name: tetrakis(carbon monoxide); dichromiumbis(ylium); bis(pentamethylcyclopenta-2,4-dien-1-ide)
• Synonyms: Dicarbonyl(pentamethylcyclopentadienyl)chromium(V) dimer; 二羰基(五甲基环戊二烯基)铬二聚物

Database IDs

• CAS Number: 37299-12-0
• MDL Number: MFCD00058843
• PubChem SID: 162239857; 24872190
• PubChem CID: 22836475

CALCULATED PROPERTIES

• Acid pKa: 16.574366
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7594643
• LogD (pH = 7.4): 2.7594643
• Log P: 4.3233
• Molar Refractivity: 46.921 cm^3
• Polarizability: 17.660542 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~220 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 26/27/28
• Safety Statements: 53-36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H330
• GHS Precautionary statements: P260-P264-P280-P284-P302 + P350-P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C24H30Cr2O4

DETAILS

Sigma Aldrich - 486620

Packaging
5 g in glass bottle