2-chloro-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 41895
• Molecular Formular: C4H2ClNO2S
• Molecular Mass: 163.58218
• Monoisotopic Mass: 162.94947699
• SMILES: c1(sc(nc1)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(s1)Cl
• InChI: InChI=1S/C4H2ClNO2S/c5-4-6-1-2(9-4)3(7)8/h1H,(H,7,8)
• InChIKey: HNJOKQPEJIWTRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-chloro-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-Chloro-5-carboxy-1,3-thiazole; 2-Chloro-1,3-thiazole-5-carboxylic acid 97%; 2-Chloro-1,3-thiazole-5-carboxylic acid

Database IDs

• CAS Number: 101012-12-8
• MDL Number: MFCD02187331
• PubChem SID: 162046658
• PubChem CID: 1481389

CALCULATED PROPERTIES

• Acid pKa: 3.2027745
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9386844
• LogD (pH = 7.4): -2.1088922
• Log P: 1.3360753
• Molar Refractivity: 33.3326 cm^3
• Polarizability: 12.7384 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165.5-167°C; 166 - 168 °C; 166-168°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Keep Cold
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%