dichloro-1,2-thiazole-5-carboxylic acid

• ChemBase ID: 796458
• Molecular Formular: C4HCl2NO2S
• Molecular Mass: 198.02724
• Monoisotopic Mass: 196.91050464
• SMILES: s1nc(c(c1C(=O)O)Cl)Cl
• Canonical SMILES: OC(=O)c1snc(c1Cl)Cl
• InChI: InChI=1S/C4HCl2NO2S/c5-1-2(4(8)9)10-7-3(1)6/h(H,8,9)
• InChIKey: HQZKNCJWLIWCSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 18480-53-0

CALCULATED PROPERTIES

• Acid pKa: 3.0639179
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.24284802
• LogD (pH = 7.4): -1.3053482
• Log P: 2.161148
• Molar Refractivity: 39.7102 cm^3
• Polarizability: 14.781406 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%