disodium 1,2-dihydroxyethane-1,2-disulfonate hydrate

• ChemBase ID: 147459
• Molecular Formular: C2H6Na2O9S2
• Molecular Mass: 284.17318
• Monoisotopic Mass: 283.92486233
• SMILES: C(C(O)S(=O)(=O)[O-])(O)S(=O)(=O)[O-].O.[Na+].[Na+]
• Canonical SMILES: OC(S(=O)(=O)[O-])C(S(=O)(=O)[O-])O.O.[Na+].[Na+]
• InChI: InChI=1S/C2H6O8S2.2Na.H2O/c3-1(11(5,6)7)2(4)12(8,9)10;;;/h1-4H,(H,5,6,7)(H,8,9,10);;;1H2/q;2*+1;/p-2
• InChIKey: JQYGKJGYGOFFIK-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 1,2-dihydroxyethane-1,2-disulfonate hydrate
• IUPAC Traditional name: disodium 1,2-dihydroxyethane-1,2-disulfonate hydrate
• Synonyms: 1,2-Dihydroxy-1,2-ethanedisulfonic acid disodium salt hydrate; Glyoxal sodium bisulfite addition compound hydrate; 1,2-Dihydroxy-1,2-ethanedisulfonic acid disodium salt; Glyoxal bis(sodium hydrogen sulfite) adduct hydrate; 1,2-二羟基-1,2-乙烷二磺酸 二钠盐 水合物; 甘醇钠二硫加成化合物 水合物; 1,2-二羟基-1,2-乙烷二磺酸 二钠盐; 乙二醛亚硫酸氢钠加成化合物 水合物

Database IDs

• CAS Number: 517-21-5; 332360-05-1
• EC Number: 208-233-1
• MDL Number: MFCD00149541
• Beilstein Number: 3898061
• PubChem SID: 24850166; 162241647; 24873396
• PubChem CID: 16211366

CALCULATED PROPERTIES

• Acid pKa: -2.3585513
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -7.118165
• LogD (pH = 7.4): -7.1182756
• Log P: -2.3653731
• Molar Refractivity: 31.84 cm^3
• Polarizability: 15.433605 Å^3
• Polar Surface Area: 154.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ~90% (T)
• Grade: technical
• Impurities: ~10% water
• Linear Formula: [-CH(OH)SO3Na]2 · xH2O; OHCCHO · 2NaHSO3

DETAILS

Sigma Aldrich - 166502

General description
Convenient, nonaqueous form of glyoxal
Packaging
250 g in poly bottle

Sigma Aldrich - 50690

Packaging
250 g in poly bottle