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

• ChemBase ID: 807426
• Molecular Formular: C10H6ClNO2S
• Molecular Mass: 239.67814
• Monoisotopic Mass: 238.98077712
• SMILES: s1c(nc(c1)c1cc(ccc1)Cl)C(=O)O
• Canonical SMILES: Clc1cccc(c1)c1csc(n1)C(=O)O
• InChI: InChI=1S/C10H6ClNO2S/c11-7-3-1-2-6(4-7)8-5-15-9(12-8)10(13)14/h1-5H,(H,13,14)
• InChIKey: AGFVWFNTHIHOLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chlorophenyl)-1,3-thiazole-2-carboxylic acid
• IUPAC Traditional name: 4-(3-chlorophenyl)-1,3-thiazole-2-carboxylic acid
• Synonyms: 4-(3-CHLORO-PHENYL)-THIAZOLE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 886367-29-9

CALCULATED PROPERTIES

• Acid pKa: 2.9502783
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.79636914
• LogD (pH = 7.4): -0.1759469
• Log P: 3.3042867
• Molar Refractivity: 57.5688 cm^3
• Polarizability: 23.301773 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%