1-(diazyn-1-ium-1-yl)-4-sulfonaphthalen-2-olate

• ChemBase ID: 301676
• Molecular Formular: C10H6N2O4S
• Molecular Mass: 250.23064
• Monoisotopic Mass: 250.00482768
• SMILES: c1ccc2c(c1)c(cc(c2[N+]#N)[O-])S(=O)(=O)O
• Canonical SMILES: N#[N+]c1c([O-])cc(c2c1cccc2)S(=O)(=O)O
• InChI: InChI=1S/C10H6N2O4S/c11-12-10-7-4-2-1-3-6(7)9(5-8(10)13)17(14,15)16/h1-5H,(H-,13,14,15,16)
• InChIKey: QHIBNGIZPPHJAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(diazyn-1-ium-1-yl)-4-sulfonaphthalen-2-olate
• IUPAC Traditional name: 1-(diazyn-1-ium-1-yl)-4-sulfonaphthalen-2-olate
• Synonyms: 1-Diazo-2-naphthol-4-sulfonic acid

Database IDs

• CAS Number: 887-76-3
• EC Number: 212-958-9
• MDL Number: MFCD00012409

CALCULATED PROPERTIES

• Acid pKa: -2.6317544
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0636592
• LogD (pH = 7.4): 1.842036
• Log P: 1.6765574
• Molar Refractivity: 91.308 cm^3
• Polarizability: 24.133192 Å^3
• Polar Surface Area: 105.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160°C dec.

Safety Information

• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: UN2925
• Hazard Class: 4.1
• Packing Group: II
• Risk Statements: 5-11-34
• Safety Statements: 20-26-36/37/39-45-60
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05
• GHS Hazard statements: H228-H314-H318
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 76%