dichloro-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 66908
• Molecular Formular: C4HCl2NO2S
• Molecular Mass: 198.02724
• Monoisotopic Mass: 196.91050464
• SMILES: s1c(nc(c1C(=O)O)Cl)Cl
• Canonical SMILES: Clc1nc(c(s1)C(=O)O)Cl
• InChI: InChI=1S/C4HCl2NO2S/c5-2-1(3(8)9)10-4(6)7-2/h(H,8,9)
• InChIKey: AMEPJXXVIJZMJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dichloro-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: dichloro-1,3-thiazole-5-carboxylic acid
• Synonyms: 2,4-dichloro-1,3-thiazole-5-carboxylic acid; 2,4-Dichloro-5-thiazolecarboxylic acid

Database IDs

• CAS Number: 62019-56-1
• MDL Number: MFCD09909676
• PubChem SID: 162032644
• PubChem CID: 12333169

CALCULATED PROPERTIES

• Acid pKa: 3.1075497
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.20333278
• LogD (pH = 7.4): -1.3000463
• Log P: 2.1602972
• Molar Refractivity: 39.1987 cm^3
• Polarizability: 14.824684 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 1.475

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%