manganese(1+) ion cyclopenta-2,4-dien-1-ide tris(methanidylidyneoxidanium)

• ChemBase ID: 146710
• Molecular Formular: C8H5MnO3
• Molecular Mass: 204.061549
• Monoisotopic Mass: 203.96191412
• SMILES: [C-]#[O+].[C-]#[O+].[C-]#[O+].C1=C[CH-]C=C1.[Mn+]
• Canonical SMILES: [CH-]1C=CC=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mn+]
• InChI: InChI=1S/C5H5.3CO.Mn/c1-2-4-5-3-1;3*1-2;/h1-5H;;;;/q-1;;;;+1
• InChIKey: OWUDJNGZBGIAFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: manganese(1+) ion cyclopenta-2,4-dien-1-ide tris(methanidylidyneoxidanium)
• IUPAC Traditional name: manganese(1+) ion tris(carbon monoxide) cyclopentadienide
• Synonyms: Cyclopentadienylmanganese(I) tricarbonyl; 三羰基环戊二烯锰(I)

Database IDs

• CAS Number: 12079-65-1
• EC Number: 235-142-4
• MDL Number: MFCD00001440
• PubChem SID: 24857312; 162240902
• PubChem CID: 61551

CALCULATED PROPERTIES

• Acid pKa: 16.226988
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.499
• LogD (pH = 7.4): 1.499
• Log P: 2.248
• Molar Refractivity: 21.715 cm^3
• Polarizability: 8.791516 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-76 °C(lit.)

Safety Information

• RTECS: OO9720000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 28
• Safety Statements: 28-36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300
• GHS Precautionary statements: P264-P301 + P310
• 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 2811 6.1/PG 2

Product Information

• Linear Formula: C5H5Mn(CO)3

DETAILS

Sigma Aldrich - 288055

Packaging
1 g in glass bottle