tris(λ2-cobalt(2+) ion) bis(2-hydroxypropane-1,2,3-tricarboxylate) dihydrate

• ChemBase ID: 295910
• Molecular Formular: C12H14Co3O16
• Molecular Mass: 591.02956
• Monoisotopic Mass: 590.82776937
• SMILES: C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.O.O.[Co+2].[Co+2].[Co+2]
• Canonical SMILES: [O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O.[O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O.O.O.[Co+2].[Co+2].[Co+2]
• InChI: InChI=1S/2C6H8O7.3Co.2H2O/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;2*1H2/q;;3*+2;;/p-6
• InChIKey: MARMYQHBWIOYQT-UHFFFAOYSA-H

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(λ^2-cobalt(2+) ion) bis(2-hydroxypropane-1,2,3-tricarboxylate) dihydrate
• IUPAC Traditional name: tris(λ^2-cobalt(2+) ion) dicitrate dihydrate
• Synonyms: Citric acid cobalt(II) salt dihydrate; Cobalt(II) citrate dihydrate; 二水柠檬酸钴(II)

Database IDs

• CAS Number: 6424-15-3
• EC Number: 242-538-0
• MDL Number: MFCD02684007
• PubChem SID: 180681441
• PubChem CID: 72945560

CALCULATED PROPERTIES

• Acid pKa: 3.0479515
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -4.949584
• LogD (pH = 7.4): -9.468992
• Log P: -1.3226875
• Molar Refractivity: 68.1352 cm^3
• Polarizability: 14.119506 Å^3
• Polar Surface Area: 140.62 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: ca 150°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 43
• Safety Statements: 24-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H317
• GHS Precautionary statements: P261-P280-P302+P352-P321-P363-P501A

Product Information

• Purity: 98%