bis(tetrabutylazanium) [(oxidodioxochromio)oxy]chromiumoylolate

• ChemBase ID: 140242
• Molecular Formular: C32H72Cr2N2O7
• Molecular Mass: 700.91548
• Monoisotopic Mass: 700.41496765
• SMILES: CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.[O-][Cr](=O)(=O)O[Cr](=O)(=O)[O-]
• Canonical SMILES: [O-][Cr](=O)(=O)O[Cr](=O)(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC
• InChI: InChI=1S/2C16H36N.2Cr.7O/c2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;;;;;;;;;/h2*5-16H2,1-4H3;;;;;;;;;/q2*+1;;;;;;;;2*-1
• InChIKey: MMKQSIQNDMIVIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(tetrabutylazanium) [(oxidodioxochromio)oxy]chromiumoylolate
• IUPAC Traditional name: bis(tetrabutylammonium) chromate
• Synonyms: TBADC; Tetrabutylammonium dichromate; Bis(tetrabutylammonium) dichromate; 四丁基铵重铬酸盐; 双四丁基铵重铬酸盐

Database IDs

• CAS Number: 56660-19-6
• EC Number: 260-315-6
• MDL Number: MFCD00013104
• PubChem SID: 24853415; 24849156; 162234486
• PubChem CID: 11767684

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.3234289
• LogD (pH = 7.4): 1.3234289
• Log P: 1.3234289
• Molar Refractivity: 91.3961 cm^3
• Polarizability: 31.734425 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 139-142 °C; 139-143 °C(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Oxidising (O); Toxic (T)
• UN Number: 1479
• German water hazard class: 2
• Hazard Class: 5.1
• Packing Group: 2
• Risk Statements: 49-8-43-50/53
• Safety Statements: 53-45-60-61
• GHS Pictograms: GHS03; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H272-H317-H400
• GHS Precautionary statements: P220-P273-P280
• 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 1479 5.1/PG 2

Product Information

• Purity: ≥97.0% (C); 99%
• Grade: purum
• Linear Formula: [(CH3CH2CH2CH2)4N]2Cr2O7

DETAILS

Sigma Aldrich - 223964

Packaging
10 g in glass bottle
Application
Reagent for:
• Preparation of nitrophenol derivatives and quinones under aprotic reaction conditions1
• Conversion of oximes to carbonyl compounds under microwave irradiation2
• Catalyst precursor for catalytic gas phase dehydration of acetic acid to ketene3
• Crosslinking agent4

Sigma Aldrich - 15165

Other Notes
Convenient reagent for oxidations in organic solvents, e.g. of alkyl halogenides into aldehydes and ketones5; And hydroxy compounds into aldehydes and ketones6
Application
Reagent for:
• Preparation of nitrophenol derivatives and quinones under aprotic reaction conditions1
• Conversion of oximes to carbonyl compounds under microwave irradiation2
• Catalyst precursor for catalytic gas phase dehydration of acetic acid to ketene3
• Crosslinking agent4