tetrabutylazanium chlorochromiumoylolate

• ChemBase ID: 146281
• Molecular Formular: C16H36ClCrNO3
• Molecular Mass: 377.91104
• Monoisotopic Mass: 377.1788792
• SMILES: CCCC[N+](CCCC)(CCCC)CCCC.[O-][Cr](=O)(=O)Cl
• Canonical SMILES: [O-][Cr](=O)(=O)Cl.CCCC[N+](CCCC)(CCCC)CCCC
• InChI: InChI=1S/C16H36N.ClH.Cr.3O/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;;;;;/h5-16H2,1-4H3;1H;;;;/q+1;;+1;;;-1/p-1
• InChIKey: BRRDJFRNQNZSFH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrabutylazanium chlorochromiumoylolate
• IUPAC Traditional name: tetrabutylammonium chlorochromiumoylolate
• Synonyms: TBACC; Tetrabutylammonium chlorochromate; 氯铬酸四丁基铵

Database IDs

• CAS Number: 54712-57-1
• MDL Number: MFCD00011764
• PubChem SID: 24856772

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: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181-185 °C(lit.)

Safety Information

• European Hazard Symbols: Oxidising (O); Toxic (T)
• UN Number: 3085
• German water hazard class: 3
• Hazard Class: 5.1
• Packing Group: 2
• Risk Statements: 45-8-23/24/25
• Safety Statements: 53-36/37/39-45
• GHS Pictograms: GHS03; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H272-H301-H311-H331-H350
• GHS Precautionary statements: P201-P220-P261-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P2 (EN 143) respirator cartridges, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3085 5.1/PG 2

Product Information

• Purity: 98%
• Linear Formula: (CH3CH2CH2CH2)4N(ClCrO3)

DETAILS

Sigma Aldrich - 277606

Packaging
1 g in glass bottle