pentakis(methanidylidyneoxidanium) tetramethylazanium 1-chromiumylideneethan-1-olate

• ChemBase ID: 148955
• Molecular Formular: C11H15CrNO6
• Molecular Mass: 309.236
• Monoisotopic Mass: 309.03044471
• SMILES: CC(=[Cr])[O-].C[N+](C)(C)C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+]
• Canonical SMILES: C[N+](C)(C)C.[O-]C(=[Cr])C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+]
• InChI: InChI=1S/C4H12N.C2H3O.5CO.Cr/c1-5(2,3)4;1-2-3;5*1-2;/h1-4H3;1H3;;;;;;/q+1;-1
• InChIKey: XXLBAPDYJMKDNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentakis(methanidylidyneoxidanium) tetramethylazanium 1-chromiumylideneethan-1-olate
• IUPAC Traditional name: pentakis(carbon monoxide) tetramethylammonium 1-chromiumylideneethanolate
• Synonyms: Tetramethylammonium (1-hydroxyethylidene)pentacarbonylchromium; 四甲基铵(1-羟基亚乙基)五羰基铬

Database IDs

• CAS Number: 15975-93-6
• MDL Number: MFCD00070423
• PubChem SID: 24860714; 162243125
• PubChem CID: 11055971

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -3.9721673
• LogD (pH = 7.4): -3.9721673
• Log P: -3.9721673
• Molar Refractivity: 35.9017 cm^3
• Polarizability: 9.572162 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0

PROPERTIES

Physical Property

• Melting Point: 186 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Linear Formula: [(CH3)4N][CH3C(O-)=Cr(CO)5]

DETAILS

Sigma Aldrich - 342645

Packaging
1 g in glass bottle