methyl 3-(benzyloxy)thiophene-2-carboxylate

• ChemBase ID: 41800
• Molecular Formular: C13H12O3S
• Molecular Mass: 248.29758
• Monoisotopic Mass: 248.05071524
• SMILES: c1(c(ccs1)OCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sccc1OCc1ccccc1
• InChI: InChI=1S/C13H12O3S/c1-15-13(14)12-11(7-8-17-12)16-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3
• InChIKey: HYPDTMLOYBAWGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(benzyloxy)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-(benzyloxy)thiophene-2-carboxylate
• Synonyms: Methyl 3-(benzyloxy)-2-thiophenecarboxylate

Database IDs

• CAS Number: 186588-84-1
• MDL Number: MFCD00202080
• PubChem SID: 162046563
• PubChem CID: 2764114

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.456406
• LogD (pH = 7.4): 3.456406
• Log P: 3.456406
• Molar Refractivity: 66.049 cm^3
• Polarizability: 25.537455 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 68 °C; 67-68°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%