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

• ChemBase ID: 101742
• Molecular Formular: C10H6ClNO2S
• Molecular Mass: 239.67814
• Monoisotopic Mass: 238.98077712
• SMILES: c1(nc(sc1)c1cc(Cl)ccc1)C(=O)O
• Canonical SMILES: Clc1cccc(c1)c1scc(n1)C(=O)O
• InChI: InChI=1S/C10H6ClNO2S/c11-7-3-1-2-6(4-7)9-12-8(5-15-9)10(13)14/h1-5H,(H,13,14)
• InChIKey: DNSCDQVZFMLMAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 845885-82-7
• MDL Number: MFCD05664421
• PubChem SID: 162088545
• PubChem CID: 2794667

CALCULATED PROPERTIES

• Acid pKa: 3.1768274
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.002786
• LogD (pH = 7.4): -0.14558445
• Log P: 3.3042867
• Molar Refractivity: 68.057 cm^3
• Polarizability: 22.654133 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 3.865

Product Information

• Purity: 95%; 97%; 98%