2-[5-(2-chloroacetyl)thiophen-2-yl]acetic acid

• ChemBase ID: 82737
• Molecular Formular: C8H7ClO3S
• Molecular Mass: 218.65738
• Monoisotopic Mass: 217.98044276
• SMILES: s1c(ccc1CC(=O)O)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1ccc(s1)CC(=O)O
• InChI: InChI=1S/C8H7ClO3S/c9-4-6(10)7-2-1-5(13-7)3-8(11)12/h1-2H,3-4H2,(H,11,12)
• InChIKey: ZNLXEDDUXFMEML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(2-chloroacetyl)thiophen-2-yl]acetic acid
• IUPAC Traditional name: [5-(2-chloroacetyl)thiophen-2-yl]acetic acid
• Synonyms: 2-[5-(2-chloroacetyl)-2-thienyl]acetic acid

Database IDs

• CAS Number: 175203-15-3
• MDL Number: MFCD00068027
• PubChem SID: 162069856
• PubChem CID: 2779025

CALCULATED PROPERTIES

• Acid pKa: 3.9162798
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.16129869
• LogD (pH = 7.4): -1.4537982
• Log P: 1.7513062
• Molar Refractivity: 49.1956 cm^3
• Polarizability: 18.946966 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%