1-(4-acetylthiophen-2-yl)-2-chloroethan-1-one

• ChemBase ID: 270344
• Molecular Formular: C8H7ClO2S
• Molecular Mass: 202.65798
• Monoisotopic Mass: 201.98552814
• SMILES: c1(cc(sc1)C(=O)CCl)C(=O)C
• Canonical SMILES: CC(=O)c1cc(sc1)C(=O)CCl
• InChI: InChI=1S/C8H7ClO2S/c1-5(10)6-2-8(12-4-6)7(11)3-9/h2,4H,3H2,1H3
• InChIKey: ZXOHJCAZMWPEQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-acetylthiophen-2-yl)-2-chloroethan-1-one
• IUPAC Traditional name: 1-(4-acetylthiophen-2-yl)-2-chloroethanone
• Synonyms: 1-(4-acetylthiophen-2-yl)-2-chloroethan-1-one

Database IDs

• MDL Number: MFCD13172927
• PubChem SID: 164326254
• PubChem CID: 6539172

CALCULATED PROPERTIES

• Acid pKa: 14.046015
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.538766
• LogD (pH = 7.4): 1.5387659
• Log P: 1.538766
• Molar Refractivity: 48.5067 cm^3
• Polarizability: 18.412018 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 1.123

Product Information

• Purity: 95%