2-(3,4-dichlorophenyl)-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 260857
• Molecular Formular: C10H5Cl2NO2S
• Molecular Mass: 274.1232
• Monoisotopic Mass: 272.94180477
• SMILES: c1(nc(sc1)c1cc(c(cc1)Cl)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1csc(n1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C10H5Cl2NO2S/c11-6-2-1-5(3-7(6)12)9-13-8(4-16-9)10(14)15/h1-4H,(H,14,15)
• InChIKey: DWDLMDDOUHTLON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dichlorophenyl)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(3,4-dichlorophenyl)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-(3,4-dichlorophenyl)-1,3-thiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11179454
• PubChem SID: 164316767
• PubChem CID: 43140173

CALCULATED PROPERTIES

• Acid pKa: 3.1768649
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6068393
• LogD (pH = 7.4): 0.4584618
• Log P: 3.9083314
• Molar Refractivity: 72.8618 cm^3
• Polarizability: 24.627083 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214°C
• Hydrophobicity(logP): 4.459

Product Information

• Purity: 95%