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

• ChemBase ID: 266232
• Molecular Formular: C10H6ClNO2S
• Molecular Mass: 239.67814
• Monoisotopic Mass: 238.98077712
• SMILES: c1(sc(cn1)C(=O)O)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1c1ncc(s1)C(=O)O
• InChI: InChI=1S/C10H6ClNO2S/c11-7-4-2-1-3-6(7)9-12-5-8(15-9)10(13)14/h1-5H,(H,13,14)
• InChIKey: CCUVOOGGOGDFOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07376793
• PubChem SID: 164322142
• PubChem CID: 28473161

CALCULATED PROPERTIES

• Acid pKa: 3.2218614
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7910012
• LogD (pH = 7.4): -0.391248
• Log P: 3.050876
• Molar Refractivity: 68.2131 cm^3
• Polarizability: 22.674976 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): 3.195

Product Information

• Purity: 95%