1,3,5-trimethylbenzene tris(methanidylidyneoxidanium) tungsten

• ChemBase ID: 137018
• Molecular Formular: C12H12O3W
• Molecular Mass: 388.06188
• Monoisotopic Mass: 388.02957524
• SMILES: Cc1cc(cc(c1)C)C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[W]
• Canonical SMILES: Cc1cc(C)cc(c1)C.[O+]#[C-].[O+]#[C-].[O+]#[C-].[W]
• InChI: InChI=1S/C9H12.3CO.W/c1-7-4-8(2)6-9(3)5-7;3*1-2;/h4-6H,1-3H3
• InChIKey: OENLQXWEAUYNBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-trimethylbenzene tris(methanidylidyneoxidanium) tungsten
• IUPAC Traditional name: tris(carbon monoxide) mesitylene tungsten
• Synonyms: Tricarbonyl(mesitylene)tungsten(0); 三羰基三甲基苯钨

Database IDs

• CAS Number: 12129-69-0
• EC Number: 235-206-1
• MDL Number: MFCD00015319
• PubChem SID: 24859673; 162231284
• PubChem CID: 10981963

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.51351
• LogD (pH = 7.4): 3.51351
• Log P: 3.51351
• Molar Refractivity: 41.1816 cm^3
• Polarizability: 15.690671 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 3466
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3466 6.1/PG 2

Product Information

• Purity: 98%
• Linear Formula: C6H3(CH3)3W(CO)3

DETAILS

Sigma Aldrich - 327603

包装
500 mg in glass bottle