trisodium 2-hydroxypropane-1,2,3-tricarboxylate hydrate

• ChemBase ID: 158774
• Molecular Formular: C6H7Na3O8
• Molecular Mass: 276.08429
• Monoisotopic Mass: 275.98340003
• SMILES: C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.O.[Na+].[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O.O.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C6H8O7.3Na.H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;1H2/q;3*+1;/p-3
• InChIKey: PKIDNTKRVKSLDB-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium 2-hydroxypropane-1,2,3-tricarboxylate hydrate
• IUPAC Traditional name: trisodium citrate hydrate
• Synonyms: Citric acid trisodium salt; Trisodium citrate hydrate; Sodium citrate tribasic hydrate; 柠檬酸 三钠盐; 柠檬酸三钠 水合物; 柠檬酸钠 水合物

Database IDs

• CAS Number: 6858-44-2
• EC Number: 200-675-3
• MDL Number: MFCD00150032
• Beilstein Number: 3819251
• PubChem SID: 24855110; 162252910
• PubChem CID: 21868242

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: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99%
• Grade: ReagentPlus®
• Impurities: ≤0.001% heavy metals (as Pb); ≤0.04% free alkali (as NaOH); ≤0.06% free acid (as C6H8O7)
• Cation Traces: As: ≤2 mg/kg; Fe: ≤10 mg/kg
• Antion Traces: chloride (Cl-): ≤20 mg/kg; sulfate (SO42-): ≤50 mg/kg
• Linear Formula: HOC(COONa)(CH2COONa)2 · aq

DETAILS

Sigma Aldrich - 25114

Legal Information
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