ethyl 5-(4-methoxyphenyl)thiophene-2-carboxylate

• ChemBase ID: 40348
• Molecular Formular: C14H14O3S
• Molecular Mass: 262.32416
• Monoisotopic Mass: 262.06636531
• SMILES: s1c(ccc1c1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(s1)c1ccc(cc1)OC
• InChI: InChI=1S/C14H14O3S/c1-3-17-14(15)13-9-8-12(18-13)10-4-6-11(16-2)7-5-10/h4-9H,3H2,1-2H3
• InChIKey: YUXBXDQIEMWBMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(4-methoxyphenyl)thiophene-2-carboxylate
• IUPAC Traditional name: ethyl 5-(4-methoxyphenyl)thiophene-2-carboxylate
• Synonyms: Ethyl 5-(4-methoxyphenyl)-2-thiophenecarboxylate; Ethyl 5-(4-methoxyphenyl)thiophene-2-carboxylate

Database IDs

• CAS Number: 13858-71-4
• MDL Number: MFCD01860770
• PubChem SID: 162045111
• PubChem CID: 2763455

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7326722
• LogD (pH = 7.4): 3.7326722
• Log P: 3.7326722
• Molar Refractivity: 71.1053 cm^3
• Polarizability: 28.72839 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 75 °C; 71-75°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%