[(hydroxydioxochromio)oxy]chromiumoylol; bis(pyridine)

• ChemBase ID: 149967
• Molecular Formular: C10H12Cr2N2O7
• Molecular Mass: 376.20368
• Monoisotopic Mass: 375.94546573
• SMILES: c1ccncc1.c1ccncc1.O[Cr](=O)(=O)O[Cr](=O)(=O)O
• Canonical SMILES: c1cccnc1.c1cccnc1.O[Cr](=O)(=O)O[Cr](=O)(=O)O
• InChI: InChI=1S/2C5H5N.2Cr.2H2O.5O/c2*1-2-4-6-5-3-1;;;;;;;;;/h2*1-5H;;;2*1H2;;;;;/q;;2*+1;;;;;;;/p-2
• InChIKey: RCBVKBFIWMOMHF-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: [(hydroxydioxochromio)oxy]chromiumoylol; bis(pyridine)
• IUPAC Traditional name: dichromic acid; bis(pyridine)
• Synonyms: PDC; Pyridinium dichromate; 重铬酸吡啶盐

Database IDs

• CAS Number: 20039-37-6
• EC Number: 243-478-8
• MDL Number: MFCD00013105
• PubChem SID: 24852846; 162244129
• PubChem CID: 159879

CALCULATED PROPERTIES

• Acid pKa: -2.30103
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -8.234395
• LogD (pH = 7.4): -8.2344
• Log P: -3.7068
• Molar Refractivity: 12.251 cm^3
• Polarizability: 11.788091 Å^3
• Polar Surface Area: 117.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~147 °C; 152-153 °C(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N); Oxidising (O); Toxic (T)
• UN Number: 1479
• German water hazard class: 2
• Hazard Class: 5.1
• Packing Group: 2
• Risk Statements: 49-8-11-34-50/53
• Safety Statements: 53-26-36/37/39-45-60-61
• GHS Pictograms: GHS02; GHS03; GHS05; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H272-H314-H350i-H410
• GHS Precautionary statements: P201-P210-P220-P273-P280-P305 + P351 + P338
• 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: ≥98.0% (RT); 98%
• Grade: purum
• Empirical Formula (Hill Notation): C10H10N2 · H2Cr2O7

DETAILS

Sigma Aldrich - 214698

Packaging
100, 500 g in glass bottle
Application
Oxidizing agent for conversion of primary alcohols to aldehydes and ketones,1 acetals to esters,2 and didehydroketones to enones3 in the presence of tert-butyl hydroperoxide (cat. no. 213128).

Sigma Aldrich - 82810

Other Notes
Reagent for oxidations in aprotic media 1,2; improved procedure 3