tris(methanidylidyneoxidanium) triamine molybdenum

• ChemBase ID: 145516
• Molecular Formular: C3H9MoN3O3
• Molecular Mass: 231.08186
• Monoisotopic Mass: 232.96979916
• SMILES: [C-]#[O+].[C-]#[O+].[C-]#[O+].N.N.N.[Mo]
• Canonical SMILES: [O+]#[C-].[O+]#[C-].[O+]#[C-].N.N.N.[Mo]
• InChI: InChI=1S/3CO.Mo.3H3N/c3*1-2;;;;/h;;;;3*1H3
• InChIKey: MXBJZAUTHOSABH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(methanidylidyneoxidanium) triamine molybdenum
• IUPAC Traditional name: tris(carbon monoxide) triamine molybdenum
• Synonyms: Triamminemolybdenum(0) tricarbonyl; 三氨合三羰基钼(0)

Database IDs

• CAS Number: 18177-91-8
• MDL Number: MFCD03093982
• PubChem SID: 24878518; 162239721
• PubChem CID: 16217042

CALCULATED PROPERTIES

• Acid pKa: 15.189176
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -3.9616656
• LogD (pH = 7.4): -3.9616656
• Log P: -3.9616656
• Molar Refractivity: 26.2298 cm^3
• Polarizability: 2.2798557 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220-225 °C(lit.)

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 3395
• German water hazard class: 3
• Hazard Class: 4.3
• Packing Group: 2
• Risk Statements: 14/15
• Safety Statements: 43
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H261
• GHS Precautionary statements: P231 + P232-P422
• Personal Protective Equipment: Eyeshields, 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 3395 4.3/PG 2
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Linear Formula: (NH3)3Mo(CO)3

DETAILS

Sigma Aldrich - 541117

Packaging
1, 5 g in glass bottle