ethyl 4-chlorothiophene-2-carboxylate

• ChemBase ID: 292488
• Molecular Formular: C7H7ClO2S
• Molecular Mass: 190.64728
• Monoisotopic Mass: 189.98552814
• SMILES: CCOC(=O)c1cc(Cl)cs1
• Canonical SMILES: CCOC(=O)c1cc(cs1)Cl
• InChI: InChI=1S/C7H7ClO2S/c1-2-10-7(9)6-3-5(8)4-11-6/h3-4H,2H2,1H3
• InChIKey: PTNCQITXKARPTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chlorothiophene-2-carboxylate
• IUPAC Traditional name: ethyl 4-chlorothiophene-2-carboxylate
• Synonyms: Ethyl 4-chlorothiophene-2-carboxylate

Database IDs

• CAS Number: 59614-94-7
• PubChem SID: 180678019
• PubChem CID: 12290694

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8504567
• LogD (pH = 7.4): 2.8504567
• Log P: 2.8504567
• Molar Refractivity: 44.5266 cm^3
• Polarizability: 17.259014 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%