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

• ChemBase ID: 66650
• Molecular Formular: C10H5Cl2NO2S
• Molecular Mass: 274.1232
• Monoisotopic Mass: 272.94180477
• SMILES: s1c(nc(c1)C(=O)O)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)c1scc(n1)C(=O)O
• InChI: InChI=1S/C10H5Cl2NO2S/c11-5-1-2-6(7(12)3-5)9-13-8(4-16-9)10(14)15/h1-4H,(H,14,15)
• InChIKey: BAMRISRVXZTIMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1094355-53-9
• MDL Number: MFCD07376332
• PubChem SID: 162032387
• PubChem CID: 43140175

CALCULATED PROPERTIES

• Acid pKa: 3.1750855
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6060281
• LogD (pH = 7.4): 0.45831612
• Log P: 3.9083314
• Molar Refractivity: 72.8618 cm^3
• Polarizability: 24.616245 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 4.109

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%