ethyl 4-(hydroxymethyl)thiophene-2-carboxylate

• ChemBase ID: 292549
• Molecular Formular: C8H10O3S
• Molecular Mass: 186.2282
• Monoisotopic Mass: 186.03506518
• SMILES: CCOC(=O)c1cc(CO)cs1
• Canonical SMILES: CCOC(=O)c1scc(c1)CO
• InChI: InChI=1S/C8H10O3S/c1-2-11-8(10)7-3-6(4-9)5-12-7/h3,5,9H,2,4H2,1H3
• InChIKey: SDFKZHOUFNCVLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(hydroxymethyl)thiophene-2-carboxylate
• IUPAC Traditional name: ethyl 4-(hydroxymethyl)thiophene-2-carboxylate
• Synonyms: Ethyl 4-(hydroxymethyl)thiophene-2-carboxylate

Database IDs

• CAS Number: 14300-61-9
• PubChem SID: 180678080
• PubChem CID: 18789511

CALCULATED PROPERTIES

• Acid pKa: 14.396111
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4790623
• LogD (pH = 7.4): 1.4790623
• Log P: 1.4790623
• Molar Refractivity: 46.5377 cm^3
• Polarizability: 17.794855 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%