disodium 9,10-dioxo-9,10-dihydroanthracene-1,5-disulfonate hydrate

• ChemBase ID: 136981
• Molecular Formular: C14H8Na2O9S2
• Molecular Mass: 430.31746
• Monoisotopic Mass: 429.9405124
• SMILES: c1cc2c(c(c1)S(=O)(=O)[O-])C(=O)c1cccc(c1C2=O)S(=O)(=O)[O-].O.[Na+].[Na+]
• Canonical SMILES: O=C1c2cccc(c2C(=O)c2c1c(ccc2)S(=O)(=O)[O-])S(=O)(=O)[O-].O.[Na+].[Na+]
• InChI: InChI=1S/C14H8O8S2.2Na.H2O/c15-13-7-3-1-5-9(23(17,18)19)11(7)14(16)8-4-2-6-10(12(8)13)24(20,21)22;;;/h1-6H,(H,17,18,19)(H,20,21,22);;;1H2/q;2*+1;/p-2
• InChIKey: YOAIDOXEITXQEU-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 9,10-dioxo-9,10-dihydroanthracene-1,5-disulfonate hydrate
• IUPAC Traditional name: disodium 9,10-dioxoanthracene-1,5-disulfonate hydrate
• Synonyms: Anthraquinone-1,5-disulfonic acid disodium salt hydrate; 蒽醌-1,5-二磺酸 二钠盐 水合物

Database IDs

• CAS Number: 206659-04-3
• EC Number: 212-716-2
• MDL Number: MFCD00150720
• PubChem SID: 162231248; 24891219
• PubChem CID: 16218964

CALCULATED PROPERTIES

• Acid pKa: -3.2306037
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -3.472277
• LogD (pH = 7.4): -3.472278
• Log P: 1.2805195
• Molar Refractivity: 80.1526 cm^3
• Polarizability: 32.513428 Å^3
• Polar Surface Area: 148.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• RTECS: CB0555500
• 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: 95%
• Empirical Formula (Hill Notation): C14H6Na2O8S2 · xH2O