ethyl 4,5-dichlorothiophene-2-carboxylate

• ChemBase ID: 292460
• Molecular Formular: C7H6Cl2O2S
• Molecular Mass: 225.09234
• Monoisotopic Mass: 223.94655579
• SMILES: CCOC(=O)c1cc(Cl)c(Cl)s1
• Canonical SMILES: CCOC(=O)c1sc(c(c1)Cl)Cl
• InChI: InChI=1S/C7H6Cl2O2S/c1-2-11-7(10)5-3-4(8)6(9)12-5/h3H,2H2,1H3
• InChIKey: KVTBSWABMQAIMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,5-dichlorothiophene-2-carboxylate
• IUPAC Traditional name: ethyl 4,5-dichlorothiophene-2-carboxylate
• Synonyms: Ethyl 4,5-dichlorothiophene-2-carboxylate

Database IDs

• CAS Number: 130562-97-9
• PubChem SID: 180677991
• PubChem CID: 14639930

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6204975
• LogD (pH = 7.4): 3.6204975
• Log P: 3.6204975
• Molar Refractivity: 48.4913 cm^3
• Polarizability: 19.306416 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%