[(hydroxydioxochromio)oxy]chromiumoylol; bis(pyridine-4-carboxylic acid)

• ChemBase ID: 148993
• Molecular Formular: C12H12Cr2N2O11
• Molecular Mass: 464.22268
• Monoisotopic Mass: 463.92512421
• SMILES: c1cnccc1C(=O)O.c1cnccc1C(=O)O.O[Cr](=O)(=O)O[Cr](=O)(=O)O
• Canonical SMILES: O[Cr](=O)(=O)O[Cr](=O)(=O)O.OC(=O)c1ccncc1.OC(=O)c1ccncc1
• InChI: InChI=1S/2C6H5NO2.2Cr.2H2O.5O/c2*8-6(9)5-1-3-7-4-2-5;;;;;;;;;/h2*1-4H,(H,8,9);;;2*1H2;;;;;/q;;2*+1;;;;;;;/p-2
• InChIKey: WPTCMTDPTWFRSK-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: [(hydroxydioxochromio)oxy]chromiumoylol; bis(pyridine-4-carboxylic acid)
• IUPAC Traditional name: dichromic acid; bis(isonicotinic acid)
• Synonyms: 4-Carboxypyridinium dichromate; 4-羧基吡啶重铬酸盐

Database IDs

• CAS Number: 104316-83-8
• MDL Number: MFCD00074862
• PubChem SID: 162243163; 24858146
• PubChem CID: 13486399

CALCULATED PROPERTIES

• Acid pKa: 3.732222
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4754636
• LogD (pH = 7.4): -2.926808
• Log P: 0.15446222
• Molar Refractivity: 31.1573 cm^3
• Polarizability: 11.793102 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Oxidising (O); Toxic (T)
• UN Number: 1479
• German water hazard class: 3
• Hazard Class: 5.1
• Packing Group: 2
• Risk Statements: 45-8-20/21/22-36/37/38
• Safety Statements: 53-17-26-27-36/37/39-45
• GHS Pictograms: GHS03; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H272-H302-H312-H315-H319-H332-H335-H350
• GHS Precautionary statements: P201-P220-P261-P280-P305 + P351 + P338-P308 + P313
• Personal Protective Equipment: Eyeshields, 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 1479 5.1/PG 2

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H12Cr2N2O11

DETAILS

Sigma Aldrich - 303801

Packaging
10 g in glass bottle