dichloro-1,2-thiazole-3-carboxylic acid

• ChemBase ID: 10995
• Molecular Formular: C4HCl2NO2S
• Molecular Mass: 198.02724
• Monoisotopic Mass: 196.91050464
• SMILES: c1(c(nsc1Cl)C(=O)O)Cl
• Canonical SMILES: OC(=O)c1nsc(c1Cl)Cl
• InChI: InChI=1S/C4HCl2NO2S/c5-1-2(4(8)9)7-10-3(1)6/h(H,8,9)
• InChIKey: ZFEHQZVNKOESSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 131947-13-2
• MDL Number: MFCD00186468
• PubChem SID: 160974302
• PubChem CID: 1244565

CALCULATED PROPERTIES

• Acid pKa: 3.0128374
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.09049419
• LogD (pH = 7.4): -1.1126717
• Log P: 2.3603778
• Molar Refractivity: 37.6527 cm^3
• Polarizability: 14.769527 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: 97%