1-(1-oxo-5-sulfonato-1,2-dihydronaphthalen-2-ylidene)-2-sodiodiazenium hydrate

• ChemBase ID: 139264
• Molecular Formular: C10H7N2NaO5S
• Molecular Mass: 290.22775
• Monoisotopic Mass: 289.99733662
• SMILES: c1cc2c(c(c1)S(=O)(=O)[O-])C=CC(=[N+]=N[Na])C2=O.O
• Canonical SMILES: [Na]N=[N+]=C1C=Cc2c(C1=O)cccc2S(=O)(=O)[O-].O
• InChI: InChI=1S/C10H6N2O4S.Na.H2O/c11-12-8-5-4-6-7(10(8)13)2-1-3-9(6)17(14,15)16;;/h1-5H,(H,14,15,16);;1H2/q;+1;/p-1
• InChIKey: ZFDRLUULATYMRE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-oxo-5-sulfonato-1,2-dihydronaphthalen-2-ylidene)-2-sodiodiazenium hydrate
• IUPAC Traditional name: 1-(1-oxo-5-sulfonatonaphthalen-2-ylidene)-2-sodiodiazenium hydrate
• Synonyms: 6-Diazo-5,6-dihydro-5-oxonaphthalene-1-sulfonic acid sodium salt; 6-Diazo-5-hydroxy-1-naphthalenesulfonic acid sodium salt hydrate; Sodium 2-diazo-1-naphthol-5-sulfonate hydrate; 2-Diazo-1-naphthol-5-sulfonic acid sodium salt hydrate; 2-重氮基-1-萘酚-5-磺酸钠 水合物; 6-重氮基-5,6-二氢-5-氧代萘-1-磺酸 钠盐; 6-重氮基-5-羟基-1-萘磺酸 钠盐 水合物; 2-重氮-1-萘酚-5-磺酸 钠盐 水合物

Database IDs

• CAS Number: 2657-00-3
• EC Number: 220-189-5
• MDL Number: MFCD02091755
• Beilstein Number: 6258917
• PubChem SID: 162233512
• PubChem CID: 71310227

CALCULATED PROPERTIES

• Acid pKa: -2.5926154
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.2079015
• LogD (pH = 7.4): -3.2079022
• Log P: -0.94410217
• Molar Refractivity: 61.6371 cm^3
• Polarizability: 24.68062 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 3226
• German water hazard class: 2
• Hazard Class: 4.1
• Risk Statements: 11
• Safety Statements: 16-26-33-36
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H242
• RID/ADR: UN 3226 4.1

Product Information

• Purity: ≥97.0%
• Impurities: ≤12% water
• Empirical Formula (Hill Notation): C10H5N2NaO4S · xH2O