4-sulfobenzene-1,2-dicarboxylic acid

• ChemBase ID: 111322
• Molecular Formular: C8H6O7S
• Molecular Mass: 246.19404
• Monoisotopic Mass: 245.98342353
• SMILES: OC(=O)c1ccc(cc1C(=O)O)S(=O)(=O)O
• Canonical SMILES: OC(=O)c1cc(ccc1C(=O)O)S(=O)(=O)O
• InChI: InChI=1S/C8H6O7S/c9-7(10)5-2-1-4(16(13,14)15)3-6(5)8(11)12/h1-3H,(H,9,10)(H,11,12)(H,13,14,15)
• InChIKey: WNKQDGLSQUASME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-sulfobenzene-1,2-dicarboxylic acid
• IUPAC Traditional name: 4-sulfobenzene-1,2-dicarboxylic acid
• Synonyms: 4-Sulfophthalic acid, tech.; 4-SULFOPHTHALIC ACID, 35% SOLUTION; 4-Sulfophthalic acid solution; 4-磺酸基邻苯二甲酸, tech.; 4-磺酰水杨酸 溶液

Database IDs

• CAS Number: 89-08-7
• EC Number: 201-881-6
• MDL Number: MFCD00007494
• PubChem SID: 24857097; 162097080
• PubChem CID: 6962

CALCULATED PROPERTIES

• Acid pKa: -2.849525
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -4.952785
• LogD (pH = 7.4): -7.453083
• Log P: 0.46931836
• Molar Refractivity: 51.1929 cm^3
• Polarizability: 19.947376 Å^3
• Polar Surface Area: 128.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.292; 1.292 g/mL at 25 °C
• Refractive Index: 1.4470; n20/D 1.447

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34
• Safety Statements: 20-23-26-36/37/39-45-60; 26-27-28.1-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Hazard statements: H314
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 50% w/w aq. soln.
• Concentration: 50 wt. % in H2O
• Grade: technical grade
• Linear Formula: HO3SC6H3-1,2-(CO2H)2

DETAILS

MP Biomedicals - 05218623

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 283266

Other Notes
major contaminant is 3-sulfophthalic acid
Packaging
500 mL in glass bottle