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

• ChemBase ID: 40690
• Molecular Formular: C12H9FOS
• Molecular Mass: 220.2626632
• Monoisotopic Mass: 220.03581413
• SMILES: s1c(ccc1c1ccc(cc1)F)C(=O)C
• Canonical SMILES: Fc1ccc(cc1)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C12H9FOS/c1-8(14)11-6-7-12(15-11)9-2-4-10(13)5-3-9/h2-7H,1H3
• InChIKey: JJDDBZXRWFKKTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 886361-46-2
• MDL Number: MFCD06200932
• PubChem SID: 162045453
• PubChem CID: 2783008

CALCULATED PROPERTIES

• Acid pKa: 15.020884
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2304082
• LogD (pH = 7.4): 3.2304082
• Log P: 3.2304082
• Molar Refractivity: 58.4874 cm^3
• Polarizability: 23.328342 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 120 °C; 119-120°C
• Hydrophobicity(logP): 3.605

Safety Information

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

Product Information

• Purity: >95%; 95%