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

• ChemBase ID: 44552
• Molecular Formular: C10H6ClNO2S
• Molecular Mass: 239.67814
• Monoisotopic Mass: 238.98077712
• SMILES: n1c(csc1c1c(Cl)cccc1)C(=O)O
• Canonical SMILES: Clc1ccccc1c1scc(n1)C(=O)O
• InChI: InChI=1S/C10H6ClNO2S/c11-7-4-2-1-3-6(7)9-12-8(5-15-9)10(13)14/h1-5H,(H,13,14)
• InChIKey: BWZOFJBZSUCPSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 944275-21-2
• MDL Number: MFCD07376371
• PubChem SID: 162049315
• PubChem CID: 21085385

CALCULATED PROPERTIES

• Acid pKa: 3.1750844
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0019808
• LogD (pH = 7.4): -0.14572902
• Log P: 3.3042867
• Molar Refractivity: 68.057 cm^3
• Polarizability: 22.66997 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194 °C; 192 - 194°C; 192-194°C
• Hydrophobicity(logP): 3.395

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%