4-(5-chlorothiophen-2-yl)butan-2-one

• ChemBase ID: 240141
• Molecular Formular: C8H9ClOS
• Molecular Mass: 188.67446
• Monoisotopic Mass: 188.00626359
• SMILES: s1c(ccc1CCC(=O)C)Cl
• Canonical SMILES: CC(=O)CCc1ccc(s1)Cl
• InChI: InChI=1S/C8H9ClOS/c1-6(10)2-3-7-4-5-8(9)11-7/h4-5H,2-3H2,1H3
• InChIKey: JIIAJJTWXULCBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-chlorothiophen-2-yl)butan-2-one
• IUPAC Traditional name: 4-(5-chlorothiophen-2-yl)butan-2-one
• Synonyms: 4-(5-chlorothiophen-2-yl)butan-2-one

Database IDs

• MDL Number: MFCD11655145
• PubChem SID: 164296051
• PubChem CID: 43370297

CALCULATED PROPERTIES

• Acid pKa: 19.460407
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0681102
• LogD (pH = 7.4): 3.0681102
• Log P: 3.0681102
• Molar Refractivity: 46.5263 cm^3
• Polarizability: 18.378199 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.29

Product Information

• Purity: 95%