methyl 2-[5-(2-chloroacetyl)thiophen-2-yl]acetate

• ChemBase ID: 253764
• Molecular Formular: C9H9ClO3S
• Molecular Mass: 232.68396
• Monoisotopic Mass: 231.99609283
• SMILES: c1(sc(CC(=O)OC)cc1)C(=O)CCl
• Canonical SMILES: COC(=O)Cc1ccc(s1)C(=O)CCl
• InChI: InChI=1S/C9H9ClO3S/c1-13-9(12)4-6-2-3-8(14-6)7(11)5-10/h2-3H,4-5H2,1H3
• InChIKey: JEMPMPWJBAEHNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[5-(2-chloroacetyl)thiophen-2-yl]acetate
• IUPAC Traditional name: methyl 2-[5-(2-chloroacetyl)thiophen-2-yl]acetate
• Synonyms: methyl [5-(chloroacetyl)thien-2-yl]acetate

Database IDs

• MDL Number: MFCD09388794
• PubChem SID: 164309674
• PubChem CID: 17570944

CALCULATED PROPERTIES

• Acid pKa: 14.193485
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8972002
• LogD (pH = 7.4): 1.8972002
• Log P: 1.8972002
• Molar Refractivity: 53.9647 cm^3
• Polarizability: 20.991821 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.148

Product Information

• Purity: 95%