2-chloro-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 52785
• Molecular Formular: C4H2ClNO2S
• Molecular Mass: 163.58218
• Monoisotopic Mass: 162.94947699
• SMILES: c1c(nc(s1)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1csc(n1)Cl
• InChI: InChI=1S/C4H2ClNO2S/c5-4-6-2(1-9-4)3(7)8/h1H,(H,7,8)
• InChIKey: UVYJJJQMZPCYKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-chloro-1,3-thiazole-4-carboxylic acid
• Synonyms: 4-Carboxy-2-chloro-1,3-thiazole; 2-Chloro-1,3-thiazole-4-carboxylic acid; 2-Chlorothiazole-4-carboxylic acid

Database IDs

• CAS Number: 5198-87-8
• MDL Number: MFCD09870033
• PubChem SID: 162057548
• PubChem CID: 21803026

CALCULATED PROPERTIES

• Acid pKa: 3.1595576
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7257409
• LogD (pH = 7.4): -1.8628095
• Log P: 1.5894861
• Molar Refractivity: 33.1765 cm^3
• Polarizability: 12.730928 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 98%