4-hydroxy-3-nitrosonaphthalene-1-sulfonic acid hydrate

• ChemBase ID: 295943
• Molecular Formular: C10H9NO6S
• Molecular Mass: 271.24656
• Monoisotopic Mass: 271.01505801
• SMILES: c1ccc2c(c1)c(cc(c2O)N=O)S(=O)(=O)O.O
• Canonical SMILES: O=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O.O
• InChI: InChI=1S/C10H7NO5S.H2O/c12-10-7-4-2-1-3-6(7)9(17(14,15)16)5-8(10)11-13;/h1-5,12H,(H,14,15,16);1H2
• InChIKey: PLVIXKPCLUDQER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-nitrosonaphthalene-1-sulfonic acid hydrate
• IUPAC Traditional name: 4-hydroxy-3-nitrosonaphthalene-1-sulfonic acid hydrate
• Synonyms: 2-Nitroso-1-naphthol-4-sulfonic acid tetrahydrate; 2-亚硝基-1-萘酚-4-磺酸 四水合物

Database IDs

• CAS Number: 624725-88-8
• EC Number: 222-964-3
• MDL Number: MFCD02682113
• Beilstein Number: 2136360
• PubChem SID: 180681474
• PubChem CID: 43835321

CALCULATED PROPERTIES

• Acid pKa: -3.053072
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.48336506
• LogD (pH = 7.4): -1.1927816
• Log P: -0.25085515
• Molar Refractivity: 60.685 cm^3
• Polarizability: 24.095211 Å^3
• Polar Surface Area: 104.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 143°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 94%

REFERENCES

• Reagent for determination of Co: Anal. Chim. Acta, 120, 267 (1980); Talanta, 29, 89 (1982).