3-(3,4-dichlorophenyl)-1,2-thiazole-5-carboxylic acid

• ChemBase ID: 242559
• Molecular Formular: C10H5Cl2NO2S
• Molecular Mass: 274.1232
• Monoisotopic Mass: 272.94180477
• SMILES: c1(cc(ns1)c1cc(c(cc1)Cl)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1snc(c1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C10H5Cl2NO2S/c11-6-2-1-5(3-7(6)12)8-4-9(10(14)15)16-13-8/h1-4H,(H,14,15)
• InChIKey: QTLIDVLLXZMPJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dichlorophenyl)-1,2-thiazole-5-carboxylic acid
• IUPAC Traditional name: 3-(3,4-dichlorophenyl)-1,2-thiazole-5-carboxylic acid
• Synonyms: 3-(3,4-dichlorophenyl)-1,2-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD21304978
• PubChem SID: 164298469
• PubChem CID: 65813927

CALCULATED PROPERTIES

• Acid pKa: 3.1826336
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6776191
• LogD (pH = 7.4): 0.5250874
• Log P: 3.9740467
• Molar Refractivity: 63.4131 cm^3
• Polarizability: 25.269579 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): 4.271

Product Information

• Purity: 95%