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

• ChemBase ID: 295995
• Molecular Formular: C14H7NaO5S
• Molecular Mass: 310.25715
• Monoisotopic Mass: 309.99118861
• SMILES: c1ccc2c(c1)C(=O)c1ccc(cc1C2=O)S(=O)(=O)O[Na]
• Canonical SMILES: [Na]OS(=O)(=O)c1ccc2c(c1)C(=O)c1c(C2=O)cccc1
• InChI: InChI=1S/C14H8O5S.Na/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);/q;+1/p-1
• InChIKey: GGCZERPQGJTIQP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 9,10-dioxo-9,10-dihydroanthracene-2-sulfonate
• IUPAC Traditional name: sodium 9,10-dioxoanthracene-2-sulfonate
• Synonyms: 9,10-Anthraquinone-2-sulfonic acid sodium salt hydrate; 9,10-蒽并醌-2-磺酸钠盐水合物

Database IDs

• CAS Number: 131-08-8
• EC Number: 205-009-5
• MDL Number: MFCD00149068
• Beilstein Number: 3580452
• PubChem SID: 180681526
• PubChem CID: 23661981

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.252
• LogD (pH = 7.4): 2.252
• Log P: 2.252
• Molar Refractivity: 70.5591 cm^3
• Polarizability: 29.83218 Å^3
• Polar Surface Area: 77.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >320°C

Safety Information

• RTECS: CB1095550
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97% (dry wt.), water ca 4-6%