manganese(1+) ion 3-acetylcyclopenta-2,4-dien-1-ide tris(methanidylidyneoxidanium)

• ChemBase ID: 137291
• Molecular Formular: C10H7MnO4
• Molecular Mass: 246.098229
• Monoisotopic Mass: 245.9724788
• SMILES: CC(=O)C1=C[CH-]C=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mn+]
• Canonical SMILES: CC(=O)C1=C[CH-]C=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mn+]
• InChI: InChI=1S/C7H7O.3CO.Mn/c1-6(8)7-4-2-3-5-7;3*1-2;/h2-5H,1H3;;;;/q-1;;;;+1
• InChIKey: PLMOAXNYJRRFOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: manganese(1+) ion 3-acetylcyclopenta-2,4-dien-1-ide tris(methanidylidyneoxidanium)
• IUPAC Traditional name: manganese(1+) ion 3-acetylcyclopenta-2,4-dien-1-ide tris(carbon monoxide)
• Synonyms: Acetylcyclopentadienylmanganese(I) tricarbonyl; 乙酰基环戊二烯三羰基锰(I)

Database IDs

• CAS Number: 12116-28-8
• MDL Number: MFCD02683460
• PubChem SID: 24877712; 162231555
• PubChem CID: 12618807

CALCULATED PROPERTIES

• Acid pKa: 14.187724
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2636794
• LogD (pH = 7.4): 1.2636794
• Log P: 1.5565
• Molar Refractivity: 32.1178 cm^3
• Polarizability: 12.426806 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41-46 °C(lit.)
• Flash Point: 110 °C; 230 °F

Safety Information

• European Hazard Symbols: Highly toxic (T+)
• UN Number: 3288
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 26/27/28
• Safety Statements: 26-28-36/37/39-45
• 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, 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 3288 6.1/PG 2

Product Information

• Empirical Formula (Hill Notation): C10H7MnO4