methyl 4,5-dichlorothiophene-2-carboxylate

• ChemBase ID: 292459
• Molecular Formular: C6H4Cl2O2S
• Molecular Mass: 211.06576
• Monoisotopic Mass: 209.93090573
• SMILES: COC(=O)c1cc(Cl)c(Cl)s1
• Canonical SMILES: COC(=O)c1sc(c(c1)Cl)Cl
• InChI: InChI=1S/C6H4Cl2O2S/c1-10-6(9)4-2-3(7)5(8)11-4/h2H,1H3
• InChIKey: GOBRIDHOJYOFTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,5-dichlorothiophene-2-carboxylate
• IUPAC Traditional name: methyl 4,5-dichlorothiophene-2-carboxylate
• Synonyms: Methyl 4,5-dichlorothiophene-2-carboxylate

Database IDs

• CAS Number: 89281-29-8
• MDL Number: MFCD00030400
• PubChem SID: 180677990
• PubChem CID: 70701052

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2636895
• LogD (pH = 7.4): 3.2636895
• Log P: 3.2636895
• Molar Refractivity: 43.7427 cm^3
• Polarizability: 17.500294 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%