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

• ChemBase ID: 39723
• Molecular Formular: C11H8ClNO2S
• Molecular Mass: 253.70472
• Monoisotopic Mass: 252.99642718
• SMILES: c1(sc(nc1C)c1ccc(cc1)Cl)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)c1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C11H8ClNO2S/c1-6-9(11(14)15)16-10(13-6)7-2-4-8(12)5-3-7/h2-5H,1H3,(H,14,15)
• InChIKey: LZNWUXDMQPUUDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-(4-Chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid; 2-(4-chlorophenyl)-4-methylthiazole-5-carboxylic acid

Database IDs

• CAS Number: 54001-17-1
• MDL Number: MFCD00141960
• PubChem SID: 161003030
• PubChem CID: 2768679

CALCULATED PROPERTIES

• Acid pKa: 3.077751
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.78618026
• LogD (pH = 7.4): -0.28307718
• Log P: 3.182246
• Molar Refractivity: 72.8046 cm^3
• Polarizability: 24.407621 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C; 268 - 269 °C; 268-269°C
• Partition Coefficient: 3.064
• Hydrophobicity(logP): 3.644

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%