methyl 4-phenylthiophene-3-carboxylate

• ChemBase ID: 75424
• Molecular Formular: C12H10O2S
• Molecular Mass: 218.2716
• Monoisotopic Mass: 218.04015056
• SMILES: s1cc(c(c1)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1cscc1c1ccccc1
• InChI: InChI=1S/C12H10O2S/c1-14-12(13)11-8-15-7-10(11)9-5-3-2-4-6-9/h2-8H,1H3
• InChIKey: AJMHUFVILVTYTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-phenylthiophene-3-carboxylate
• IUPAC Traditional name: methyl 4-phenylthiophene-3-carboxylate
• Synonyms: Methyl 4-phenylthiophene-3-carboxylate 97%

Database IDs

• CAS Number: 38695-71-5
• MDL Number: MFCD07776986
• PubChem SID: 162040342
• PubChem CID: 26369707

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.40439
• LogD (pH = 7.4): 3.40439
• Log P: 3.40439
• Molar Refractivity: 60.3253 cm^3
• Polarizability: 24.366247 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-49°C

Safety Information

• Storage Warning: Irritant