disodium 9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonate

• ChemBase ID: 130797
• Molecular Formular: C14H6Na2O8S2
• Molecular Mass: 412.30218
• Monoisotopic Mass: 411.92994771
• SMILES: c1cc2c(cc1S(=O)(=O)[O-])C(=O)c1ccc(cc1C2=O)S(=O)(=O)[O-].[Na+].[Na+]
• Canonical SMILES: O=C1c2ccc(cc2C(=O)c2c1cc(cc2)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C14H8O8S2.2Na/c15-13-9-3-1-7(23(17,18)19)5-11(9)14(16)10-4-2-8(6-12(10)13)24(20,21)22;;/h1-6H,(H,17,18,19)(H,20,21,22);;/q;2*+1/p-2
• InChIKey: PKOVWEHDVFYKHL-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonate
• IUPAC Traditional name: disodium 9,10-dioxoanthracene-2,6-disulfonate
• Synonyms: 9,10-Dihydro-9,10-dioxo-2,6-anthracenedisulfonic acid disodium salt; Anthraquinone-2,6-disulfonic acid disodium salt; Disodium anthraquinone-2,6-disulfonate; 9,10-Anthraquinone-2,6-disulfonic acid disodium salt

Database IDs

• CAS Number: 853-68-9
• EC Number: 212-719-9
• MDL Number: MFCD00001230
• Beilstein Number: 3582949
• PubChem SID: 24846731; 162225075
• PubChem CID: 70070

CALCULATED PROPERTIES

• Acid pKa: -3.274656
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -3.4722772
• LogD (pH = 7.4): -3.472278
• Log P: 1.2805195
• Molar Refractivity: 80.1526 cm^3
• Polarizability: 32.509773 Å^3
• Polar Surface Area: 148.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble10 mg/mL, clear

Safety Information

• 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: ≥97.0% (HPLC); ≥98%
• Grade: purum
• Impurities: ≤3% water
• Empirical Formula (Hill Notation): C14H6Na2O8S2