8-hydroxy-5,7-dinitronaphthalene-2-sulfonic acid hydrate

• ChemBase ID: 120436
• Molecular Formular: C10H8N2O9S
• Molecular Mass: 332.24352
• Monoisotopic Mass: 331.99505085
• SMILES: c1([N+](=O)[O-])c(c2c(c([N+](=O)[O-])c1)ccc(S(=O)(=O)O)c2)O.O
• Canonical SMILES: [O-][N+](=O)c1cc([N+](=O)[O-])c2c(c1O)cc(cc2)S(=O)(=O)O.O
• InChI: InChI=1S/C10H6N2O8S.H2O/c13-10-7-3-5(21(18,19)20)1-2-6(7)8(11(14)15)4-9(10)12(16)17;/h1-4,13H,(H,18,19,20);1H2
• InChIKey: UIZIAUUSUCUWLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-hydroxy-5,7-dinitronaphthalene-2-sulfonic acid hydrate
• IUPAC Traditional name: naphthol yellow S hydrate
• Synonyms: 8-hydroxy-5,7-dinitronaphthalene-2-sulfonic acid hydrate; 8-Hydroxy-5,7-dinitro-2-naphthalenesulfonic acid; Flavianic acid hydrate

Database IDs

• CAS Number: 483-84-1
• EC Number: 207-600-3
• MDL Number: MFCD00149489
• PubChem SID: 24853473; 162214789
• PubChem CID: 44656015

CALCULATED PROPERTIES

• Acid pKa: -2.865431
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -2.2185657
• LogD (pH = 7.4): -2.552657
• Log P: 1.7200323
• Molar Refractivity: 69.761 cm^3
• Polarizability: 27.038925 Å^3
• Polar Surface Area: 166.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-151 °C(lit.)
• Absorption Wavelength: λmax 390 nm (2nd); λmax 428 nm

Safety Information

• RTECS: QK1810000
• European Hazard Symbols: Corrosive (C)
• UN Number: 1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34-40
• Safety Statements: 22-26-36/37/39-45
• GHS Pictograms: GHS05; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H351
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1759 8/PG 2

Product Information

• Purity: 97%
• Salt Data: H2O
• Linear Formula: HOC10H4(NO2)2SO3H · xH2O