5-(3,5-dichlorophenyl)thiophene-2-carboxylic acid

• ChemBase ID: 261168
• Molecular Formular: C11H6Cl2O2S
• Molecular Mass: 273.13514
• Monoisotopic Mass: 271.94655579
• SMILES: s1c(c2cc(cc(c2)Cl)Cl)ccc1C(=O)O
• Canonical SMILES: Clc1cc(Cl)cc(c1)c1ccc(s1)C(=O)O
• InChI: InChI=1S/C11H6Cl2O2S/c12-7-3-6(4-8(13)5-7)9-1-2-10(16-9)11(14)15/h1-5H,(H,14,15)
• InChIKey: WHLHVJQEBFYQDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11650602
• PubChem SID: 164317078
• PubChem CID: 43363555

CALCULATED PROPERTIES

• Acid pKa: 3.3472645
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2578194
• LogD (pH = 7.4): 0.9800784
• Log P: 4.395731
• Molar Refractivity: 64.734 cm^3
• Polarizability: 26.063562 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 195°C
• Hydrophobicity(logP): 5.183

Product Information

• Purity: 95%