methyl 4-(hydroxymethyl)thiophene-2-carboxylate

• ChemBase ID: 292547
• Molecular Formular: C7H8O3S
• Molecular Mass: 172.20162
• Monoisotopic Mass: 172.01941512
• SMILES: COC(=O)c1cc(CO)cs1
• Canonical SMILES: COC(=O)c1cc(cs1)CO
• InChI: InChI=1S/C7H8O3S/c1-10-7(9)6-2-5(3-8)4-11-6/h2,4,8H,3H2,1H3
• InChIKey: DIWUSXANPCXFSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(hydroxymethyl)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 4-(hydroxymethyl)thiophene-2-carboxylate
• Synonyms: Methyl 4-(hydroxymethyl)thiophene-2-carboxylate

Database IDs

• CAS Number: 816449-72-6
• PubChem SID: 180678078
• PubChem CID: 58938167

CALCULATED PROPERTIES

• Acid pKa: 14.396533
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1222544
• LogD (pH = 7.4): 1.1222544
• Log P: 1.1222544
• Molar Refractivity: 41.7891 cm^3
• Polarizability: 15.973575 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%