sodium benzenolate trihydrate

• ChemBase ID: 146463
• Molecular Formular: C6H11NaO4
• Molecular Mass: 170.13891
• Monoisotopic Mass: 170.05550311
• SMILES: c1ccc(cc1)[O-].O.O.O.[Na+]
• Canonical SMILES: [O-]c1ccccc1.O.O.O.[Na+]
• InChI: InChI=1S/C6H6O.Na.3H2O/c7-6-4-2-1-3-5-6;;;;/h1-5,7H;;3*1H2/q;+1;;;/p-1
• InChIKey: QAJGUMORHHJFNJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium benzenolate trihydrate
• IUPAC Traditional name: sodium trihydrate phenolate
• Synonyms: Sodium phenolate; Sodium phenoxide trihydrate; 苯氧化钠; 苯酚钠 三水合物

Database IDs

• CAS Number: 156150-40-2
• EC Number: 205-347-3
• MDL Number: MFCD00149636
• PubChem SID: 162240659; 24859117
• PubChem CID: 23681143

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

• Apperance: solid
• Melting Point: 61-64 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2905
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-27-28-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2905 8/PG 3

Product Information

• Purity: 99%
• Linear Formula: NaOC6H5 · 3H2O

DETAILS

Sigma Aldrich - 318191

Packaging
5, 100 g in glass bottle