2-hydroxy-5-sulfobenzoic acid dihydrate

• ChemBase ID: 103676
• Molecular Formular: C7H10O8S
• Molecular Mass: 254.2145
• Monoisotopic Mass: 254.00963828
• SMILES: O.O.OC(=O)c1c(O)ccc(c1)S(=O)(=O)O
• Canonical SMILES: OC(=O)c1cc(ccc1O)S(=O)(=O)O.O.O
• InChI: InChI=1S/C7H6O6S.2H2O/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;;/h1-3,8H,(H,9,10)(H,11,12,13);2*1H2
• InChIKey: BHDKTFQBRFWJKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-sulfobenzoic acid dihydrate
• IUPAC Traditional name: sulfosalicylic acid dihydrate
• Synonyms: 3-carboxy-4-hydroxybenzenesulfonic acid; Kalcolor anodizing acid; 5-Sulfosalicylsaeure; 5-Sulfosalicylsyre; 5-SULFOSALICYLIC ACID DIHYDRATE; 2-Hydroxy-5-sulfobenzoic acid; 5-SULFOSALICYLIC ACID, ACS; 5-Sulfosalicylic acid dihydrate; 5-Sulfosalicylic acid dihydrate, ACS; 2-Hydroxy-5-sulfobenzoic acid dihydrate; 2-羟基-5-磺基苯甲酸; 5-磺基水杨酸 二水合物; 5-磺酸基水杨基酸二水合物, ACS; 5-磺酸基水杨酸二水合物

Database IDs

• CAS Number: 5965-83-3
• EC Number: 202-555-6
• MDL Number: MFCD00007508; MFCD00149540
• Beilstein Number: 650741
• Merck Index: 148964
• PubChem SID: 24854842; 24899547; 24860363; 24899747; 24899512; 162090910
• PubChem CID: 2723734

CALCULATED PROPERTIES

• Acid pKa: -2.807251
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.012149
• LogD (pH = 7.4): -4.7240524
• Log P: 1.1581701
• Molar Refractivity: 45.9176 cm^3
• Polarizability: 18.127308 Å^3
• Polar Surface Area: 111.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.5 M at 20 °C, clear, colorless; H2O: soluble1 M, clear, colorless; Soluble in water
• Apperance: Powder
• Melting Point: 103-112°C; 105-110 °C(lit.); 107-109 °C; 110°C; 110-112 °C
• Boiling Point: Decomposes

Safety Information

• Storage Condition: Room Temperature (15-30°C), Protect from light
• Storage Warning: Light Sensitive
• RTECS: VO6500000
• European Hazard Symbols: Corrosive (C); X; Harmful (Xn)
• UN Number: UN2585
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 22-34; 22-36/37/38; R:22-36/37/38-43
• Safety Statements: 26-36/37/39-45; 26-36/37/39-45-60; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H302-H314; H314-H318-H302; H315-H319-H335
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P305 + P351 + P338; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ~98%; ≥98.0% (T); ≥99%; ≥99.0; ≥99.0%; ≥99.0% (T); 98%; 99.0-101.0%; 99.0-101.0% (ACS specification); 99+%
• Grade: ACS; ACS reagent; for electrophoresis; for metal titration; JIS special grade; puriss. p.a.; purum p.a.; REAGENT; ReagentPlus®; SAJ first grade
• Suitability: in accordance for electrophoresis test
• Ignition Residue: ≤0.1%; ≤0.1% (as SO4)
• Impurities: ≤0.0005% Phosphorus (P); ≤0.001% heavy metals (as Pb); ≤0.01% free salicylic acid; ≤0.02% Insoluble matter; ≤0.02% insolubles; ≤0.04% salicylic acid; ≤0.05% Salicylic Acid
• Cation Traces: Al: ≤0.002%; Ca: ≤0.005%; Ca: ≤50 mg/kg; Cd: ≤50 mg/kg; Co: ≤50 mg/kg; Cu: ≤0.0005%; Cu: ≤50 mg/kg; Fe: ≤0.001%; Fe: ≤0.002%; Fe: ≤10 mg/kg; Fe: ≤50 mg/kg; heavy metals (as Pb): ≤0.002%; heavy metals: ≤0.002%; K: ≤0.005%; K: ≤100 mg/kg; Mg: ≤0.0005%; Na: ≤0.005%; Na: ≤100 mg/kg; NH4+: ≤0.05%; Ni: ≤50 mg/kg; Pb: ≤0.001%; Pb: ≤50 mg/kg; Zn: ≤0.0005%; Zn: ≤50 mg/kg
• Antion Traces: chloride (Cl-): ≤0.001%; chloride (Cl-): ≤10 mg/kg; chloride (Cl-): ≤50 mg/kg; sulfate (SO42-): ≤0.02%; sulfate (SO42-): ≤0.1%; sulfate (SO42-): ≤200 mg/kg
• Linear Formula: HO3SC6H3-2-(OH)CO2H·2H2O

DETAILS

MP Biomedicals - 02160001

Dihydrate
Crystalline
Purity: ~98%
Reagent for precipitation of proteins from serum and tissue.
Also useful for detection of cobalt.

MP Biomedicals - 02152585

Dihydrate
ACS Reagent Grade
Purity: 99.0-101.0%

Sigma Aldrich - S3147

Analysis Note
已针对用于 PAGE、SDS-PAGE 和 IEF 的固定液而进行了测试。
Application
溶于 12% 三氯乙酸的 5-磺基水杨酸 (3.5%) 通常用作琼脂糖和聚丙烯酰胺凝胶中蛋白质的固定液。

Sigma Aldrich - 86192

Other Notes
Deproteinization of biological samples prior to amino acid detection1

Sigma Aldrich - S2130

包装
1 kg in poly bottle
100, 500 g in poly bottle
法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC

Sigma Aldrich - 247006

Packaging
100, 500 g in poly bottle
Application
Spray reagent for the detection of amino acids on TLC plates.1 Doping agent for polyaniline.2,3

REFERENCES

• Deproteinization reagent: J. Chromat., 74, 255 (1973); 570, 285 (1991). Spray reagent for detection of sugars on TLC: J. Chromat., 315, 401 (1985).
• Acid catalyst, alternative to tosic acid in certain esterification and acetalization reactions: Org. Synth. Coll., 1, 246 (1941); J. Am. Chem. Soc., 76, 743 (1954); 80, 6613 (1958); J. Org. Chem., 28, 2425 (1963).