2-butoxyethyl 2-(4-chloro-2-methylphenoxy)acetate

• ChemBase ID: 157068
• Molecular Formular: C15H21ClO4
• Molecular Mass: 300.77784
• Monoisotopic Mass: 300.11283683
• SMILES: CCCCOCCOC(=O)COc1ccc(cc1C)Cl
• Canonical SMILES: CCCCOCCOC(=O)COc1ccc(cc1C)Cl
• InChI: InChI=1S/C15H21ClO4/c1-3-4-7-18-8-9-19-15(17)11-20-14-6-5-13(16)10-12(14)2/h5-6,10H,3-4,7-9,11H2,1-2H3
• InChIKey: WKGKFWXGAHXMCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butoxyethyl 2-(4-chloro-2-methylphenoxy)acetate
• IUPAC Traditional name: 2-butoxyethyl 2-(4-chloro-2-methylphenoxy)acetate
• Synonyms: MCPA-butoxyethylester solution; 2 甲 4 氯-丁氧基乙酯 溶液

Database IDs

• MDL Number: MFCD00144730
• PubChem SID: 162251205
• PubChem CID: 62736

CALCULATED PROPERTIES

• Polarizability: 30.85162 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8338416
• LogD (pH = 7.4): 3.8338416
• Log P: 3.8338416
• Molar Refractivity: 78.138 cm^3

PROPERTIES

Physical Property

• Flash Point: 39 °F; 4 °C

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N); Harmful (Xn)
• UN Number: 1262
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-38-50/53-65-67
• Safety Statements: 16-29-33-60-61-62
• RID/ADR: UN 1262 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Concentration: 10 ng/μL in isooctane
• Grade: PESTANAL®, analytical standard

DETAILS

Sigma Aldrich - 31290

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH