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

• ChemBase ID: 40231
• Molecular Formular: C10H6ClNO2S
• Molecular Mass: 239.67814
• Monoisotopic Mass: 238.98077712
• SMILES: c1(nc(sc1)c1ccc(cc1)Cl)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)c1scc(n1)C(=O)O
• InChI: InChI=1S/C10H6ClNO2S/c11-7-3-1-6(2-4-7)9-12-8(5-15-9)10(13)14/h1-5H,(H,13,14)
• InChIKey: OOINMGFADWPJPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 17228-98-7
• MDL Number: MFCD00142032
• PubChem SID: 162044994
• PubChem CID: 673682

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.0028733
• LogD (pH = 7.4): -0.14556868
• Log P: 3.3042867
• Molar Refractivity: 68.057 cm^3
• Polarizability: 22.654806 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.1771157
• H Acceptors: 3
• H Donor: 1

PROPERTIES

Physical Property

• Melting Point: 187 - 190 °C; 187-190°C
• Hydrophobicity(logP): 3.865

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 97%; 98%