sodium benzenolate

• ChemBase ID: 111172
• Molecular Formular: C6H5NaO
• Molecular Mass: 116.09307
• Monoisotopic Mass: 116.02380906
• SMILES: [Na+].[O-]c1ccccc1
• Canonical SMILES: [O-]c1ccccc1.[Na+]
• InChI: InChI=1S/C6H6O.Na/c7-6-4-2-1-3-5-6;/h1-5,7H;/q;+1/p-1
• InChIKey: NESLWCLHZZISNB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium benzenolate
• IUPAC Traditional name: potassium phenolate; sodium phenolate
• Synonyms: SODIUM PHENOLATE; Sodium phenylate; Sodium phenoxide; 苯酚钠

Database IDs

• CAS Number: 139-02-6
• EC Number: 205-347-3
• MDL Number: MFCD00013134
• PubChem SID: 162097024
• PubChem CID: 4445035

CALCULATED PROPERTIES

• Acid pKa: 10.01615
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6696674
• LogD (pH = 7.4): 1.6686368
• Log P: 1.6696805
• Molar Refractivity: 38.5892 cm^3
• Polarizability: 10.672626 Å^3
• Polar Surface Area: 23.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Very soluble in water, soluble in alcohol
• Melting Point: >300°C

Safety Information

• Storage Warning: Air Sensitive
• RTECS: SM8780000
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2905
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 22-34; R:34
• Safety Statements: 26-36/37/39-45; S:26-27/28-36/37/39-46-64
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Hazard statements: H314-H318-H302
• GHS Precautionary statements: P280-P303+P361+P353-P305+P351+P338-P310

Product Information

• Purity: 98%