tris(acetonitrile) tris(methanidylidyneoxidanium) chromium

• ChemBase ID: 136728
• Molecular Formular: C9H9CrN3O3
• Molecular Mass: 259.18216
• Monoisotopic Mass: 259.00489866
• SMILES: CC#N.CC#N.CC#N.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr]
• Canonical SMILES: CC#N.CC#N.CC#N.[O+]#[C-].[O+]#[C-].[O+]#[C-].[Cr]
• InChI: InChI=1S/3C2H3N.3CO.Cr/c3*1-2-3;3*1-2;/h3*1H3
• InChIKey: XPEKEFWOCFTTML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(acetonitrile) tris(methanidylidyneoxidanium) chromium
• IUPAC Traditional name: tris(acetonitrile) tris(carbon monoxide) chromium
• Synonyms: Tris(acetonitrile)tricarbonylchromium(0); 三(乙腈)三羰基铬(0)

Database IDs

• CAS Number: 16800-46-7
• MDL Number: MFCD00800576
• PubChem SID: 162230998; 24879665
• PubChem CID: 11118763

CALCULATED PROPERTIES

• Polarizability: 4.2592 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• 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

PROPERTIES

Physical Property

• Melting Point: 67-72 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 3391
• German water hazard class: 3
• Hazard Class: 4.2
• Packing Group: 1
• Risk Statements: 17
• Safety Statements: 6
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H250
• GHS Precautionary statements: P222-P231-P422
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3391 4.2/PG 1

Product Information

• Linear Formula: Cr(CO)3(NCCH3)3

DETAILS

Sigma Aldrich - 557374

Packaging
5 g in glass bottle
Application

• Catalyst for thermal transformation of poly(methylsilene) to SiC ceramics via crosslinking reactions1
• Catalyst for reduction of nitrobenzenes and nitrosobenzenes2