2-chloro-1-(5-chlorothiophen-2-yl)ethan-1-one

• ChemBase ID: 120932
• Molecular Formular: C6H4Cl2OS
• Molecular Mass: 195.06636
• Monoisotopic Mass: 193.93599111
• SMILES: c1(sc(cc1)Cl)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C6H4Cl2OS/c7-3-4(9)5-1-2-6(8)10-5/h1-2H,3H2
• InChIKey: JRHBEDSUTAGRQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(5-chlorothiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(5-chlorothiophen-2-yl)ethanone
• Synonyms: 2-chloro-1-(5-chlorothiophen-2-yl)ethanone; 2-Chloro-1-(5-chloro-thiophen-2-yl)-ethanone; 2-chloro-1-(5-chlorothiophen-2-yl)ethan-1-one

Database IDs

• CAS Number: 42445-55-6
• MDL Number: MFCD01151759
• PubChem SID: 162215285
• PubChem CID: 5101506

CALCULATED PROPERTIES

• Acid pKa: 14.147213
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7511592
• LogD (pH = 7.4): 2.7511592
• Log P: 2.7511592
• Molar Refractivity: 42.0686 cm^3
• Polarizability: 16.645185 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.228

Product Information

• Purity: 95%; 98%