sodium 4-nitrobenzen-1-olate hydrate

• ChemBase ID: 150831
• Molecular Formular: C6H6NNaO4
• Molecular Mass: 179.10591
• Monoisotopic Mass: 179.01945196
• SMILES: c1cc(ccc1[N+](=O)[O-])[O-].O.[Na+]
• Canonical SMILES: [O-]c1ccc(cc1)[N+](=O)[O-].O.[Na+]
• InChI: InChI=1S/C6H5NO3.Na.H2O/c8-6-3-1-5(2-4-6)7(9)10;;/h1-4,8H;;1H2/q;+1;/p-1
• InChIKey: SFNXTNREEGTEJL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-nitrobenzen-1-olate hydrate
• IUPAC Traditional name: sodium hydrate p-nitrophenolate
• Synonyms: 4-Nitrophenol sodium salt hydrate; 对硝基苯酚 钠盐 水合物

Database IDs

• CAS Number: 63317-67-9
• PubChem SID: 162244991; 24868066
• PubChem CID: 53442863

CALCULATED PROPERTIES

• Acid pKa: 7.0354104
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5972804
• LogD (pH = 7.4): 1.0964775
• Log P: 1.6096647
• Molar Refractivity: 45.9139 cm^3
• Polarizability: 12.59821 Å^3
• Polar Surface Area: 68.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: (wet)
• Flash Point: 194 °F; 90 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 3181
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 20/22-33-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H228-H302-H315-H319-H332-H335-H373
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• RID/ADR: UN 3181 4.1/PG 2

Product Information

• Impurities: 18-30% water
• Linear Formula: O2NC6H4ONa · xH2O

DETAILS

Sigma Aldrich - 443662

Packaging
500 g in poly bottle