1-isocyanopentane pentakis(methanidylidyneoxidanium) tungsten

• ChemBase ID: 134616
• Molecular Formular: C11H11NO5W
• Molecular Mass: 421.04874
• Monoisotopic Mass: 421.01465346
• SMILES: CCCCC[N+]#[C-].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[W]
• Canonical SMILES: [C-]#[N+]CCCCC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[W]
• InChI: InChI=1S/C6H11N.5CO.W/c1-3-4-5-6-7-2;5*1-2;/h3-6H2,1H3
• InChIKey: JCKKCTGFUHGCRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanopentane pentakis(methanidylidyneoxidanium) tungsten
• IUPAC Traditional name: 1-isocyanopentane pentakis(carbon monoxide) tungsten
• Synonyms: Tungsten(0) pentacarbonyl-N-pentylisonitrile; 五羰基钨(0)--戊基异腈

Database IDs

• CAS Number: 347145-09-9
• MDL Number: MFCD03701510
• PubChem SID: 162228892; 24877565
• PubChem CID: 16216916

CALCULATED PROPERTIES

• Acid pKa: 16.216387
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -0.18994132
• LogD (pH = 7.4): -0.18994132
• Log P: -0.18994132
• Molar Refractivity: 39.9862 cm^3
• Polarizability: 12.126437 Å^3
• Polar Surface Area: 4.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 110 °C; 230 °F
• Density: 1.652 g/mL at 25 °C(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 3287
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23
• Safety Statements: 36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H331
• GHS Precautionary statements: P261-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3287 6.1/PG 2

Product Information

• Purity: 99%
• Linear Formula: (CO)5WCN(CH2)4CH3

DETAILS

Sigma Aldrich - 535567

General description
Atomic number of base material: 74 Tungsten
Packaging
5 mL in ampule