sodium 3,4-dioxo-3,4-dihydronaphthalene-1-sulfonate

• ChemBase ID: 104399
• Molecular Formular: C10H5NaO5S
• Molecular Mass: 260.19847
• Monoisotopic Mass: 259.97553854
• SMILES: [Na+].[O-]S(=O)(=O)C1=CC(=O)C(=O)c2c1cccc2
• Canonical SMILES: O=C1C(=O)C=C(c2c1cccc2)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C10H6O5S.Na/c11-8-5-9(16(13,14)15)6-3-1-2-4-7(6)10(8)12;/h1-5H,(H,13,14,15);/q;+1/p-1
• InChIKey: UBLXEEBHYISRFM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3,4-dioxo-3,4-dihydronaphthalene-1-sulfonate
• IUPAC Traditional name: potassium 3,4-dioxonaphthalene-1-sulfonate; sodium 3,4-dioxonaphthalene-1-sulfonate
• Synonyms: Sodium 1,2-naphthoquinone-4-sulfonate; Sodium 3-Naphthoquinone-4 sulfonate; 3-4-Dihydro-3,4-Dioxo-1-Napthalene Sulfonic Acid Sodium Salt; 1,2-NAPHTHOQUINONE-4-SULFONIC ACID; Folin's reagent; 1,2-Naphthoquinone-4-sulfonic acid sodium salt; 3,4-Dihydro-3,4-dioxo-1-naphthalenesulfonic acid sodium salt; Folin’s reagent; Sodium 1,2-naphthoquinone-4-sulfonate; 1,2-Naphthoquinone-4-sulfonic acid sodium salt; 1,2-萘醌-4-磺酸 钠盐; 3,4-二氢-3,4-二氧代-1-萘磺酸 钠盐; Folin 试剂; 1,2-萘醌-4-磺酸钠; 1,2-萘醌-4-磺酸钠; 1,2-萘醌-4-磺酸 钠盐

Database IDs

• CAS Number: 521-24-4
• EC Number: 208-308-9
• MDL Number: MFCD00001700
• Beilstein Number: 4169788
• Merck Index: 148646
• PubChem SID: 24897525; 24886075; 24853538; 162091533
• PubChem CID: 516996
• Wikipedia Title: Folin's_reagent

CALCULATED PROPERTIES

• Acid pKa: -1.5266742
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.4391649
• LogD (pH = 7.4): -1.4391744
• Log P: 0.9372243
• Molar Refractivity: 55.5772 cm^3
• Polarizability: 21.538214 Å^3
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble50 mg/mL, clear; Soluble in water. Moderately soluble in acetone. Slightly soluble in alcohol
• Apperance: bright yellow-orange crystalline
• Melting Point: 289 °C (dec.)(lit.); 289°C (dec); ca 289°C dec.

Safety Information

• Storage Condition: 2-8°C
• RTECS: QK1490000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26; 26-37; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ~99%; ≥97.0% (HPLC); ≥97.0% (T); 95%; 97%
• Grade: purum p.a.
• Impurities: <0.5% NH3
• Quality: for spectrophotometric det. of isonicotic hydrazide, amines and amino acids
• Empirical Formula (Hill Notation): C10H5NaO5S

DETAILS

MP Biomedicals - 02155788

Sodium Salt Purity: 95% Dark orange solid.

Sigma Aldrich - 226017

Packaging
10 g in glass bottle

Sigma Aldrich - 70382

Other Notes
Determination of amines1,2