sodium 2-(diazyn-1-ium-1-yl)-5-sulfonato-1,2-dihydronaphthalen-1-olate hydrate

• ChemBase ID: 138789
• Molecular Formular: C10H9N2NaO5S
• Molecular Mass: 292.24363
• Monoisotopic Mass: 292.01298668
• SMILES: c1cc2c(c(c1)S(=O)(=O)[O-])C=CC(C2[O-])[N+]#N.O.[Na+]
• Canonical SMILES: [O-]C1c2cccc(c2C=CC1[N+]#N)S(=O)(=O)[O-].O.[Na+]
• InChI: InChI=1S/C10H8N2O4S.Na.H2O/c11-12-8-5-4-6-7(10(8)13)2-1-3-9(6)17(14,15)16;;/h1-5,8,10H,(H,14,15,16);;1H2/q;+1;/p-1
• InChIKey: BOSJZDNRODLTDN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-(diazyn-1-ium-1-yl)-5-sulfonato-1,2-dihydronaphthalen-1-olate hydrate
• IUPAC Traditional name: sodium 2-(diazyn-1-ium-1-yl)-5-sulfonato-1,2-dihydronaphthalen-1-olate hydrate
• Synonyms: 2-Diazo-1-naphthol-5-sulfonic acid sodium salt monohydrate; 2-重氮-1-萘酚-5-磺酸 钠盐 一水合物

Database IDs

• CAS Number: 312619-43-5
• PubChem SID: 162233040
• PubChem CID: 71310180

CALCULATED PROPERTIES

• Acid pKa: -2.224828
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.358391
• LogD (pH = 7.4): -1.3816098
• Log P: -0.9772746
• Molar Refractivity: 91.0961 cm^3
• Polarizability: 23.133417 Å^3
• Polar Surface Area: 108.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 3226
• German water hazard class: 3
• Hazard Class: 4.1
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26-33-36
• RID/ADR: UN 3226 4.1

Product Information

• Grade: technical grade
• Empirical Formula (Hill Notation): C10H5N2NaO4S · H2O