sodium 9,10-dioxo-9,10-dihydroanthracene-2-sulfonate hydrate

• ChemBase ID: 140220
• Molecular Formular: C14H9NaO6S
• Molecular Mass: 328.27243
• Monoisotopic Mass: 328.00175329
• SMILES: c1ccc2c(c1)C(=O)c1ccc(cc1C2=O)S(=O)(=O)[O-].O.[Na+]
• Canonical SMILES: O=C1c2cc(ccc2C(=O)c2c1cccc2)S(=O)(=O)[O-].O.[Na+]
• InChI: InChI=1S/C14H8O5S.Na.H2O/c15-13-9-3-1-2-4-10(9)14(16)12-7-8(20(17,18)19)5-6-11(12)13;;/h1-7H,(H,17,18,19);;1H2/q;+1;/p-1
• InChIKey: KHILLYASAGTPOI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 9,10-dioxo-9,10-dihydroanthracene-2-sulfonate hydrate
• IUPAC Traditional name: sodium 9,10-dioxoanthracene-2-sulfonate hydrate
• Synonyms: 9,10-Dihydro-9,10-dioxo-2-anthracenesulfonic acid sodium salt; 9,10-Dihydro-9,10-dioxo-2-anthracenesulfonic acid sodium salt monohydrate; Sodium anthraquinone-2-sulfonate; Anthraquinone-2-sulfonic acid sodium salt monohydrate; Sodium 9,10-dioxo-9,10-dihydroanthracene-2-sulfonate hydrate; 9,10-蒽醌-2-磺酸 钠盐; 9,10-蒽醌-2-磺酸 钠盐 一水合物; 蒽醌-2-磺酸钠; 蒽醌-2-磺酸 钠盐 一水合物

Database IDs

• CAS Number: 153277-35-1
• EC Number: 205-009-5
• MDL Number: MFCD00149068
• Beilstein Number: 3580452
• PubChem SID: 162234464; 24847530
• PubChem CID: 23666331

CALCULATED PROPERTIES

• Acid pKa: -2.6104927
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.2767852
• LogD (pH = 7.4): -0.276786
• Log P: 2.0996127
• Molar Refractivity: 70.6518 cm^3
• Polarizability: 27.836218 Å^3
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• RTECS: CB1095550
• 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: ≥98.0% (T); 95+%; 97%
• Grade: purum
• Impurities: 4.0-6.0% water (Karl Fischer)
• Empirical Formula (Hill Notation): C14H7NaO5S; C14H7NaO5S · H2O

DETAILS

Sigma Aldrich - 123242

Packaging
1 kg in poly bottle
100 g in poly bottle
Application
Forms charge-transfer complexes with 9,10-dimethoxyanthracene-2-sulfonate.1