ethyl 2-(2,5-dichlorothiophen-3-yl)-2-oxoacetate

• ChemBase ID: 249779
• Molecular Formular: C8H6Cl2O3S
• Molecular Mass: 253.10244
• Monoisotopic Mass: 251.94147041
• SMILES: c1(c(sc(c1)Cl)Cl)C(=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)c1cc(sc1Cl)Cl
• InChI: InChI=1S/C8H6Cl2O3S/c1-2-13-8(12)6(11)4-3-5(9)14-7(4)10/h3H,2H2,1H3
• InChIKey: IZEPVHXRDFHYNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2,5-dichlorothiophen-3-yl)-2-oxoacetate
• IUPAC Traditional name: ethyl 2-(2,5-dichlorothiophen-3-yl)-2-oxoacetate
• Synonyms: ethyl (2,5-dichlorothien-3-yl)(oxo)acetate

Database IDs

• CAS Number: 32766-64-6
• MDL Number: MFCD07323196
• PubChem SID: 164305689
• PubChem CID: 4962675

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5470462
• LogD (pH = 7.4): 3.5470462
• Log P: 3.5470462
• Molar Refractivity: 52.8086 cm^3
• Polarizability: 21.314102 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 3.253

Product Information

• Purity: 95%