4-oxo-3-(λ5,-diazynylidene)-3,4-dihydronaphthalene-1-sulfonic acid

• ChemBase ID: 139270
• Molecular Formular: C10H6N2O4S
• Molecular Mass: 250.23064
• Monoisotopic Mass: 250.00482768
• SMILES: c1ccc2c(c1)C(=CC(=[N+]=[N-])C2=O)S(=O)(=O)O
• Canonical SMILES: [N-]=[N+]=C1C=C(c2c(C1=O)cccc2)S(=O)(=O)O
• InChI: InChI=1S/C10H6N2O4S/c11-12-8-5-9(17(14,15)16)6-3-1-2-4-7(6)10(8)13/h1-5H,(H,14,15,16)
• InChIKey: WUCDFJQVKORCRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-3-(λ^5,-diazynylidene)-3,4-dihydronaphthalene-1-sulfonic acid
• IUPAC Traditional name: 4-oxo-3-(λ^5,-diazynylidene)naphthalene-1-sulfonic acid
• Synonyms: 3-Diazo-3,4-dihydro-4-oxonaphthalene-1-sulfonic acid; 2-Diazo-1-naphthol-4-sulfonic acid hydrate; 1,2-重氮氧基萘-4-磺酸; 1,2,4-酸氧体 水合物

Database IDs

• CAS Number: 20680-48-2
• EC Number: 243-965-5
• MDL Number: MFCD00082247
• Beilstein Number: 2813507
• PubChem SID: 24860282; 162233518
• PubChem CID: 88648

CALCULATED PROPERTIES

• Acid pKa: -1.4790145
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.9475648
• LogD (pH = 7.4): -2.9521341
• Log P: -0.5711163
• Molar Refractivity: 59.3989 cm^3
• Polarizability: 22.860699 Å^3
• Polar Surface Area: 88.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

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: 16-26-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H242-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• RID/ADR: UN 3226 4.1

Product Information

• Purity: ≥97.0%
• Ignition Residue: ≤2% (as SO4)
• Impurities: ≤10% water
• Empirical Formula (Hill Notation): C10H6N2O4S · xH2O