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

• ChemBase ID: 40689
• Molecular Formular: C12H9ClOS
• Molecular Mass: 236.71726
• Monoisotopic Mass: 236.00626359
• SMILES: s1c(ccc1c1ccc(cc1)Cl)C(=O)C
• Canonical SMILES: Clc1ccc(cc1)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C12H9ClOS/c1-8(14)11-6-7-12(15-11)9-2-4-10(13)5-3-9/h2-7H,1H3
• InChIKey: HVTLXJWEZWEMHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 51335-90-1
• MDL Number: MFCD01184547
• PubChem SID: 162045452
• PubChem CID: 2763587

CALCULATED PROPERTIES

• Acid pKa: 15.013604
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6917508
• LogD (pH = 7.4): 3.6917508
• Log P: 3.6917508
• Molar Refractivity: 63.0758 cm^3
• Polarizability: 25.543383 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116 °C; 114-116°C
• Hydrophobicity(logP): 4.175

Safety Information

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

Product Information

• Purity: >95%; 95%