manganese(1+) ion 3-(2-hydroxypropan-2-yl)cyclopenta-2,4-dien-1-ide tris(methanidylidyneoxidanium)

• ChemBase ID: 146554
• Molecular Formular: C11H11MnO4
• Molecular Mass: 262.140689
• Monoisotopic Mass: 262.00377893
• SMILES: CC(C)(C1=C[CH-]C=C1)O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mn+]
• Canonical SMILES: CC(C1=C[CH-]C=C1)(O)C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mn+]
• InChI: InChI=1S/C8H11O.3CO.Mn/c1-8(2,9)7-5-3-4-6-7;3*1-2;/h3-6,9H,1-2H3;;;;/q-1;;;;+1
• InChIKey: DPNKLVZDWRGDBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: manganese(1+) ion 3-(2-hydroxypropan-2-yl)cyclopenta-2,4-dien-1-ide tris(methanidylidyneoxidanium)
• IUPAC Traditional name: manganese(1+) ion 3-(2-hydroxypropan-2-yl)cyclopenta-2,4-dien-1-ide tris(carbon monoxide)
• Synonyms: Hydroxyisopropylcyclopentadienylmanganese(I) tricarbonyl; 羟基异丙基环戊二烯基三羰基锰

Database IDs

• CAS Number: 33086-66-7
• MDL Number: MFCD02683462
• PubChem SID: 24877715; 162240748
• PubChem CID: 71311220

CALCULATED PROPERTIES

• Acid pKa: 15.863516
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1587417
• LogD (pH = 7.4): 1.1587418
• Log P: 1.904
• Molar Refractivity: 37.5879 cm^3
• Polarizability: 14.871096 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-46 °C(lit.)
• Flash Point: 110 °C; 230 °F

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: 26-28-36-45
• 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 2811 6.1/PG 2

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C11H11MnO4

DETAILS

Sigma Aldrich - 529869

Packaging
1 g in glass bottle