1-(thiophen-2-yl)propan-2-one

• ChemBase ID: 60411
• Molecular Formular: C7H8OS
• Molecular Mass: 140.20282
• Monoisotopic Mass: 140.02958588
• SMILES: c1(sccc1)CC(=O)C
• Canonical SMILES: CC(=O)Cc1cccs1
• InChI: InChI=1S/C7H8OS/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3
• InChIKey: FOWXQMONAFWJAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophen-2-yl)propan-2-one
• IUPAC Traditional name: 1-(thiophen-2-yl)propan-2-one
• Synonyms: 1-(2-Thienyl)acetone; 1-(thiophen-2-yl)propan-2-one

Database IDs

• CAS Number: 15022-18-1
• MDL Number: MFCD00125263
• PubChem SID: 162026152
• PubChem CID: 529394

CALCULATED PROPERTIES

• Acid pKa: 13.864011
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.853501
• LogD (pH = 7.4): 1.8535008
• Log P: 1.853501
• Molar Refractivity: 37.8066 cm^3
• Polarizability: 14.579022 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.076

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%