tris(acetonitrile) tris(methanidylidyneoxidanium) tungsten

• ChemBase ID: 144841
• Molecular Formular: C9H9N3O3W
• Molecular Mass: 391.02606
• Monoisotopic Mass: 391.01532216
• SMILES: CC#N.CC#N.CC#N.[C-]#[O+].[C-]#[O+].[C-]#[O+].[W]
• Canonical SMILES: CC#N.CC#N.CC#N.[O+]#[C-].[O+]#[C-].[O+]#[C-].[W]
• InChI: InChI=1S/3C2H3N.3CO.W/c3*1-2-3;3*1-2;/h3*1H3
• InChIKey: MHVAYSUFFMSBKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(acetonitrile) tris(methanidylidyneoxidanium) tungsten
• IUPAC Traditional name: tris(acetonitrile) tris(carbon monoxide) tungsten
• Synonyms: Tris(acetonitrile)tungsten(0); Tris(acetonitrile)tricarbonyltungsten(0); 三(乙腈)钨(0); 三(乙酰腈)三羰基钨(0)

Database IDs

• CAS Number: 16800-47-8
• EC Number: 240-833-9
• MDL Number: MFCD00054393
• PubChem SID: 162239053; 24878491
• PubChem CID: 11003671

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.16539685
• LogD (pH = 7.4): -0.16539685
• Log P: -0.16539685
• Molar Refractivity: 11.623 cm^3
• Polarizability: 4.2592 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• RTECS: YO7800000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 3466
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 26/27/28
• Safety Statements: 7/9-28-36/37-45
• 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 3466 6.1/PG 1

Product Information

• Linear Formula: W(NCCH3)3(CO)3

DETAILS

Sigma Aldrich - 540706

Packaging
5 g in glass bottle
Application
Catalyst for allylic substitutions1Reactant for:
• Mixed disilyl-substituted cyclopentadiene derivatives2
• Synthesis of catalytically active ansa compounds with cycloalkyl moieties3
• Stepwise assembly of mixed metal dinuclear carbonyl complexes4
• Cycloaddition of M(CO)3-coordinated-cyanoazepine with alkynes5