sodium 2-phenoxyacetate

• ChemBase ID: 103446
• Molecular Formular: C8H7NaO3
• Molecular Mass: 174.12915
• Monoisotopic Mass: 174.02928837
• SMILES: [Na+].[O-]C(=O)COc1ccccc1
• Canonical SMILES: [O-]C(=O)COc1ccccc1.[Na+]
• InChI: InChI=1S/C8H8O3.Na/c9-8(10)6-11-7-4-2-1-3-5-7;/h1-5H,6H2,(H,9,10);/q;+1/p-1
• InChIKey: WPTJBFNYRRZIDZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-phenoxyacetate
• IUPAC Traditional name: sodium phenoxyacetate; potassium phenoxyacetate
• Synonyms: Phenoxyacetic acid sodium salt; PHENOXYACETIC ACID; Sodium 2-phenoxyacetate; 苯氧乙酸 钠盐

Database IDs

• CAS Number: 3598-16-1; 313222-85-4
• EC Number: 222-746-8
• MDL Number: MFCD00064234
• PubChem SID: 24898804; 162090684
• PubChem CID: 23687423

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): -0.5079351
• LogD (pH = 7.4): -2.0130336
• Log P: 1.2935579
• Molar Refractivity: 49.4429 cm^3
• Polarizability: 15.109429 Å^3
• Polar Surface Area: 49.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.6972196
• H Acceptors: 3

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: AJ2400000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98%; 95+%

DETAILS

MP Biomedicals - 02151820

Sodium Salt
Hemihydrate
Purity: 98+%