2-chloro-1-(2,5-dichlorothiophen-3-yl)ethan-1-one

• ChemBase ID: 245875
• Molecular Formular: C6H3Cl3OS
• Molecular Mass: 229.51142
• Monoisotopic Mass: 227.89701876
• SMILES: c1(c(sc(c1)Cl)Cl)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1cc(sc1Cl)Cl
• InChI: InChI=1S/C6H3Cl3OS/c7-2-4(10)3-1-5(8)11-6(3)9/h1H,2H2
• InChIKey: JZKWVEHRDTWYBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(2,5-dichlorothiophen-3-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(2,5-dichlorothiophen-3-yl)ethanone
• Synonyms: 2-chloro-1-(2,5-dichlorothien-3-yl)ethanone

Database IDs

• MDL Number: MFCD01084557
• PubChem SID: 164301785
• PubChem CID: 681957

CALCULATED PROPERTIES

• Acid pKa: 14.297163
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3887603
• LogD (pH = 7.4): 3.3887603
• Log P: 3.3887603
• Molar Refractivity: 46.2492 cm^3
• Polarizability: 18.68282 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43 - 45°C
• Hydrophobicity(logP): 2.697

Product Information

• Purity: 95%