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

• ChemBase ID: 150453
• Molecular Formular: C9H7MnO3
• Molecular Mass: 218.088129
• Monoisotopic Mass: 217.97756418
• SMILES: CC1=C[CH-]C=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mn+]
• Canonical SMILES: CC1=C[CH-]C=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mn+]
• InChI: InChI=1S/C6H7.3CO.Mn/c1-6-4-2-3-5-6;3*1-2;/h2-5H,1H3;;;;/q-1;;;;+1
• InChIKey: KPKMQYCSOVZNMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: manganese(1+) ion 3-methylcyclopenta-2,4-dien-1-ide tris(methanidylidyneoxidanium)
• IUPAC Traditional name: manganese(1+) ion 3-methylcyclopenta-2,4-dien-1-ide tris(carbon monoxide)
• Synonyms: (Methylcyclopentadienyl)tricarbonylmanganese; Ethyl MMT; MCMT; MMT; NSC 22316; Tricarbonyl(2-methylcyclopentadienyl)manganese; (Methylcyclopentadienyl)manganese(I) tricarbonyl; 2-甲基环戊二烯三羰基锰

Database IDs

• CAS Number: 12108-13-3
• EC Number: 235-166-5
• MDL Number: MFCD00001426
• PubChem SID: 24859093; 162244614
• PubChem CID: 25511

CALCULATED PROPERTIES

• Acid pKa: 16.116909
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.7423613
• LogD (pH = 7.4): 1.7423613
• Log P: 2.7152
• Molar Refractivity: 26.7562 cm^3
• Polarizability: 10.544586 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -1 °C(lit.)
• Boiling Point: 232-233 °C(lit.)
• Flash Point: 204.8 °F; 96 °C
• Density: 1.38 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.584(lit.)
• Vapor Pressure: 0.05 mmHg ( 20 °C)
• Vapor Density: >1 (vs air)

Safety Information

• RTECS: OP1450000
• European Hazard Symbols: Toxic (T)
• UN Number: 3281
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23/24/25-40
• Safety Statements: 23-26-36/37/39-45
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H300 + H330-H311-H351
• GHS Precautionary statements: P260-P264-P280-P284-P301 + P310-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3281 6.1/PG 2

Product Information

• Linear Formula: C5H4CH3Mn(CO)3

DETAILS

Sigma Aldrich - 317632

Packaging
1, 50 g in glass bottle
Application

• Used for doping of ZnSe nanocrystals1Reactant for:
• Aldol addition reactions2
• Preparation of homo- and heteronuclear mixed biscarbene complexes with conjugated bithiophene units3
• Molecular fragmentation using shaped femtosecond laser pulses4
• Preparation of MnAs thin films grown on GaAs(001) by metalorganic vapour phase epitaxy (MOVPE)5