ethyl 2-[2,3-dichloro-4-(thiophene-2-carbonyl)phenoxy]acetate

• ChemBase ID: 168767
• Molecular Formular: C15H12Cl2O4S
• Molecular Mass: 359.22438
• Monoisotopic Mass: 357.98333522
• SMILES: c1c(c(c(c(c1)OCC(=O)OCC)Cl)Cl)C(=O)c1sccc1
• Canonical SMILES: CCOC(=O)COc1ccc(c(c1Cl)Cl)C(=O)c1cccs1
• InChI: InChI=1S/C15H12Cl2O4S/c1-2-20-12(18)8-21-10-6-5-9(13(16)14(10)17)15(19)11-4-3-7-22-11/h3-7H,2,8H2,1H3
• InChIKey: IUEWUYINGXDEMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[2,3-dichloro-4-(thiophene-2-carbonyl)phenoxy]acetate
• IUPAC Traditional name: ethyl 2-[2,3-dichloro-4-(thiophene-2-carbonyl)phenoxy]acetate
• Synonyms: 2-[2,3-Dichloro-4-(2-thienylcarbonyl)phenoxy]acetic Acid Ethyl Ester; [2,3-Dichloro-4-(2-thienylcarbonyl)phenoxy]acetic Acid Ethyl Ester; Ethyl-[4-(thienylketo)-2,3-dichloro-phenoxy]acetate

Database IDs

• CAS Number: 66883-42-9
• PubChem SID: 162262899
• PubChem CID: 13021187

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3765836
• LogD (pH = 7.4): 4.3765836
• Log P: 4.3765836
• Molar Refractivity: 85.1985 cm^3
• Polarizability: 33.396072 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Yellow Solid
• Melting Point: 63-64°C