potassium 2-methoxy-4-nitrobenzen-1-olate hydrate

• ChemBase ID: 149359
• Molecular Formular: C7H8KNO5
• Molecular Mass: 225.24042
• Monoisotopic Mass: 225.00395404
• SMILES: COc1cc(ccc1[O-])[N+](=O)[O-].O.[K+]
• Canonical SMILES: COc1cc(ccc1[O-])[N+](=O)[O-].O.[K+]
• InChI: InChI=1S/C7H7NO4.K.H2O/c1-12-7-4-5(8(10)11)2-3-6(7)9;;/h2-4,9H,1H3;;1H2/q;+1;/p-1
• InChIKey: QRUUWTYJYZUMTO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2-methoxy-4-nitrobenzen-1-olate hydrate
• IUPAC Traditional name: potassium 2-methoxy-4-nitrobenzenolate hydrate
• Synonyms: 2-Methoxy-4-nitrophenol potassium salt; 4-Nitroguaiacol potassium salt hydrate

Database IDs

• CAS Number: 304675-72-7
• MDL Number: MFCD00150153
• PubChem SID: 24859623; 162243526
• PubChem CID: 16212080

CALCULATED PROPERTIES

• Acid pKa: 7.5312424
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4480039
• LogD (pH = 7.4): 1.2142792
• Log P: 1.4519935
• Molar Refractivity: 52.3771 cm^3
• Polarizability: 15.158191 Å^3
• Polar Surface Area: 78.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 98%
• Linear Formula: O2NC6H3(OCH3)OK · xH2O

DETAILS

Sigma Aldrich - 326836

Packaging
25 g in glass bottle