1-[5-(4-methoxyphenyl)thiophen-2-yl]ethan-1-one

• ChemBase ID: 40687
• Molecular Formular: C13H12O2S
• Molecular Mass: 232.29818
• Monoisotopic Mass: 232.05580062
• SMILES: s1c(ccc1c1ccc(cc1)OC)C(=O)C
• Canonical SMILES: COc1ccc(cc1)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C13H12O2S/c1-9(14)12-7-8-13(16-12)10-3-5-11(15-2)6-4-10/h3-8H,1-2H3
• InChIKey: LRUBIGCXVSIWPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(4-methoxyphenyl)thiophen-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[5-(4-methoxyphenyl)thiophen-2-yl]ethanone
• Synonyms: 1-[5-(4-Methoxyphenyl)-2-thienyl]-1-ethanone; 2-Acetyl-5-(4-methoxyphenyl)thiophene; 1-[5-(4-Methoxyphenyl)-2-thienyl]-1-ethanone

Database IDs

• CAS Number: 38401-67-1
• MDL Number: MFCD01860771
• PubChem SID: 162045450
• PubChem CID: 901596

CALCULATED PROPERTIES

• Acid pKa: 15.027607
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9300349
• LogD (pH = 7.4): 2.9300349
• Log P: 2.9300349
• Molar Refractivity: 64.7342 cm^3
• Polarizability: 26.204165 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150 °C; 148-150°C

Safety Information

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

Product Information

• Purity: >95%