sodium 2-(4-chloro-2-methylphenoxy)acetate hydrate

• ChemBase ID: 158417
• Molecular Formular: C9H10ClNaO4
• Molecular Mass: 240.61607
• Monoisotopic Mass: 240.01653076
• SMILES: Cc1cc(ccc1OCC(=O)[O-])Cl.O.[Na+]
• Canonical SMILES: [O-]C(=O)COc1ccc(cc1C)Cl.O.[Na+]
• InChI: InChI=1S/C9H9ClO3.Na.H2O/c1-6-4-7(10)2-3-8(6)13-5-9(11)12;;/h2-4H,5H2,1H3,(H,11,12);;1H2/q;+1;/p-1
• InChIKey: WRISJTKXJRZMDB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-(4-chloro-2-methylphenoxy)acetate hydrate
• IUPAC Traditional name: sodium 2-(4-chloro-2-methylphenoxy)acetate hydrate
• Synonyms: MCPA sodium salt monohydrate; MCPA 钠 一水合物

Database IDs

• CAS Number: 3653-48-3(anhydrous)
• EC Number: 222-895-9
• MDL Number: MFCD08235190
• PubChem SID: 162252553; 24869318
• PubChem CID: 71312643

CALCULATED PROPERTIES

• Acid pKa: 3.3635836
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.28866905
• LogD (pH = 7.4): -1.0008119
• Log P: 2.4110239
• Molar Refractivity: 59.2889 cm^3
• Polarizability: 18.784899 Å^3
• Polar Surface Area: 49.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C9H8ClNaO3 · H2O

DETAILS

Sigma Aldrich - 45746

Legal Information
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