2-[5-(2-chloroacetyl)thiophen-2-yl]acetamide

• ChemBase ID: 249532
• Molecular Formular: C8H8ClNO2S
• Molecular Mass: 217.67262
• Monoisotopic Mass: 216.99642718
• SMILES: c1(sc(CC(=O)N)cc1)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1ccc(s1)CC(=O)N
• InChI: InChI=1S/C8H8ClNO2S/c9-4-6(11)7-2-1-5(13-7)3-8(10)12/h1-2H,3-4H2,(H2,10,12)
• InChIKey: UIDGOBWQSBSEAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655883
• PubChem SID: 164305442
• PubChem CID: 4962460

CALCULATED PROPERTIES

• Acid pKa: 14.055503
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9443636
• LogD (pH = 7.4): 0.9443636
• Log P: 0.9443636
• Molar Refractivity: 51.0178 cm^3
• Polarizability: 19.584019 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): -0.218

Product Information

• Purity: 95%