5-(2-chloroacetyl)thiophene-3-carboxylic acid

• ChemBase ID: 262283
• Molecular Formular: C7H5ClO3S
• Molecular Mass: 204.6308
• Monoisotopic Mass: 203.9647927
• SMILES: c1(cc(sc1)C(=O)CCl)C(=O)O
• Canonical SMILES: OC(=O)c1cc(sc1)C(=O)CCl
• InChI: InChI=1S/C7H5ClO3S/c8-2-5(9)6-1-4(3-12-6)7(10)11/h1,3H,2H2,(H,10,11)
• InChIKey: SVLBUVOIYMNXIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chloroacetyl)thiophene-3-carboxylic acid
• IUPAC Traditional name: 5-(2-chloroacetyl)thiophene-3-carboxylic acid
• Synonyms: 5-(2-chloroacetyl)thiophene-3-carboxylic acid

Database IDs

• MDL Number: MFCD12913117
• PubChem SID: 164318193
• PubChem CID: 45792017

CALCULATED PROPERTIES

• Acid pKa: 3.5351286
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.31917623
• LogD (pH = 7.4): -1.7258925
• Log P: 1.6387014
• Molar Refractivity: 45.3601 cm^3
• Polarizability: 17.133297 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 1.419

Product Information

• Purity: 95%