5-chloro-1,2-thiazol-3-ol

• ChemBase ID: 291744
• Molecular Formular: C3H2ClNOS
• Molecular Mass: 135.57208
• Monoisotopic Mass: 134.95456237
• SMILES: Oc1nsc(Cl)c1
• Canonical SMILES: Oc1nsc(c1)Cl
• InChI: InChI=1S/C3H2ClNOS/c4-2-1-3(6)5-7-2/h1H,(H,5,6)
• InChIKey: XFIPRDRBFGJGIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1,2-thiazol-3-ol
• IUPAC Traditional name: 5-chloro-1,2-thiazol-3-ol
• Synonyms: 5-Chloroisothiazol-3-ol

Database IDs

• CAS Number: 25629-58-7
• MDL Number: MFCD16658894
• PubChem SID: 180677275
• PubChem CID: 11018927

CALCULATED PROPERTIES

• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 6.343029
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9474493
• LogD (pH = 7.4): 1.0409043
• Log P: 2.003792
• Molar Refractivity: 28.2581 cm^3
• Polarizability: 10.857446 Å^3
• Polar Surface Area: 33.12 Å^2

PROPERTIES

Product Information

• Purity: 95+%