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

• ChemBase ID: 137426
• Molecular Formular: C10H9MnO3
• Molecular Mass: 232.114709
• Monoisotopic Mass: 231.99321425
• SMILES: CCC1=C[CH-]C=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mn+]
• Canonical SMILES: CCC1=C[CH-]C=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mn+]
• InChI: InChI=1S/C7H9.3CO.Mn/c1-2-7-5-3-4-6-7;3*1-2;/h3-6H,2H2,1H3;;;;/q-1;;;;+1
• InChIKey: ZUEXVIRYAWFLML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: manganese(1+) ion 3-ethylcyclopenta-2,4-dien-1-ide tris(methanidylidyneoxidanium)
• IUPAC Traditional name: manganese(1+) ion 3-ethylcyclopenta-2,4-dien-1-ide tris(carbon monoxide)
• Synonyms: Ethylcyclopentadienylmanganese(I) tricarbonyl; 乙基环戊二烯基三羰基锰(I)

Database IDs

• CAS Number: 12116-56-2
• MDL Number: MFCD02683461
• PubChem SID: 162231689; 24877714
• PubChem CID: 71310047

CALCULATED PROPERTIES

• Acid pKa: 16.09564
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.18693
• LogD (pH = 7.4): 2.18693
• Log P: 3.1115
• Molar Refractivity: 31.3572 cm^3
• Polarizability: 12.389141 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 245 °C(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.363 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.579(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Linear Formula: C2H5C5H4Mn(CO)3