disodium benzene-1,3-disulfonate

• ChemBase ID: 89690
• Molecular Formular: C6H4Na2O6S2
• Molecular Mass: 282.2019
• Monoisotopic Mass: 281.92446841
• SMILES: S(=O)(=O)(c1cc(ccc1)S(=O)(=O)[O-])[O-].[Na+].[Na+]
• Canonical SMILES: [O-]S(=O)(=O)c1cccc(c1)S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C6H6O6S2.2Na/c7-13(8,9)5-2-1-3-6(4-5)14(10,11)12;;/h1-4H,(H,7,8,9)(H,10,11,12);;/q;2*+1/p-2
• InChIKey: XWPWZOJBTOJEGW-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium benzene-1,3-disulfonate
• IUPAC Traditional name: disodium benzene-1,3-disulfonate; dipotassium benzene-1,3-disulfonate
• Synonyms: Disodium 1,3-benzenesulfonate; Benzene-1,3-disulfonic acid disodium salt; Sodium benzene-1,3-disulphonate; Benzene-1,3-disulphonic acid disodium salt 94%; Benzene-1,3-disulfonic acid disodium salt; Sodium benzene-1,3-disulfonate; BENZENE-1,3-DISULFONIC ACID, NA SALT, TECH; 苯-1,3-二磺酸二钠盐; 苯-1,3-二磺酸 二钠盐; 1,3-苯二磺酸二钠盐

Database IDs

• CAS Number: 831-59-4
• EC Number: 212-606-4
• MDL Number: MFCD00007492
• Beilstein Number: 4170805
• PubChem SID: 162076553; 24847678; 24855437
• PubChem CID: 71577

CALCULATED PROPERTIES

• Acid pKa: -3.3013804
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -4.417737
• LogD (pH = 7.4): -4.4177384
• Log P: 0.33505926
• Molar Refractivity: 45.0596 cm^3
• Polarizability: 19.592642 Å^3
• Polar Surface Area: 114.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 300°C
• Density: 1.124

Safety Information

• Storage Warning: Hygroscopic; Irritant/Hygroscopic/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 是
• 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: ~70% (HPLC); 80%; 94%
• Grade: technical; technical grade
• Linear Formula: C6H4(SO3Na)2

DETAILS

MP Biomedicals - 05214090

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 259802

Packaging
100 g in poly bottle