sodium 2-phenoxyacetate hydrate

• ChemBase ID: 148110
• Molecular Formular: C8H9NaO4
• Molecular Mass: 192.14443
• Monoisotopic Mass: 192.03985305
• SMILES: c1ccc(cc1)OCC(=O)[O-].O.[Na+]
• Canonical SMILES: [O-]C(=O)COc1ccccc1.O.[Na+]
• InChI: InChI=1S/C8H8O3.Na.H2O/c9-8(10)6-11-7-4-2-1-3-5-7;;/h1-5H,6H2,(H,9,10);;1H2/q;+1;/p-1
• InChIKey: MEQSSBKFRRPKBI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-phenoxyacetate hydrate
• IUPAC Traditional name: sodium hydrate phenoxyacetate
• Synonyms: Phenoxyacetic acid sodium salt hydrate; 苯氧乙酸 钠盐 水合物

Database IDs

• CAS Number: 313222-85-4
• EC Number: 222-746-8
• MDL Number: MFCD00150795
• PubChem SID: 162242287; 24851639
• PubChem CID: 23680489

CALCULATED PROPERTIES

• Acid pKa: 3.6972196
• H Acceptors: 3
• 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

PROPERTIES

Physical Property

• Melting Point: 262-264 °C(lit.)

Safety Information

• 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%
• Linear Formula: C6H5OCH2CO2Na·xH2O

DETAILS

Sigma Aldrich - 194220

Packaging
500 g in poly bottle