1-(2-methyl-5-phenylthiophen-3-yl)ethan-1-one

• ChemBase ID: 92425
• Molecular Formular: C13H12OS
• Molecular Mass: 216.29878
• Monoisotopic Mass: 216.060886
• SMILES: s1c(cc(c1C)C(=O)C)c1ccccc1
• Canonical SMILES: CC(=O)c1cc(sc1C)c1ccccc1
• InChI: InChI=1S/C13H12OS/c1-9(14)12-8-13(15-10(12)2)11-6-4-3-5-7-11/h3-8H,1-2H3
• InChIKey: GREAZYFTAJMZFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-5-phenylthiophen-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-methyl-5-phenylthiophen-3-yl)ethanone
• Synonyms: 3-Acetyl-2-methyl-5-phenylthiophene; 1-(2-Methyl-5-phenylthien-3-yl)ethanone; 3-Acetyl-2-methyl-5-phenylthiophene 97%; 3-乙酰基-2-甲基-5-苯基噻吩

Database IDs

• CAS Number: 40932-63-6
• MDL Number: MFCD00151790
• Beilstein Number: 8481276
• PubChem SID: 162079123
• PubChem CID: 2728765

CALCULATED PROPERTIES

• Acid pKa: 15.71918
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6011276
• LogD (pH = 7.4): 3.6011276
• Log P: 3.6011276
• Molar Refractivity: 63.5432 cm^3
• Polarizability: 25.472149 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-69°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%