(2-chloro-1,3-thiazol-4-yl)methanol

• ChemBase ID: 64297
• Molecular Formular: C4H4ClNOS
• Molecular Mass: 149.59866
• Monoisotopic Mass: 148.97021243
• SMILES: n1c(scc1CO)Cl
• Canonical SMILES: OCc1csc(n1)Cl
• InChI: InChI=1S/C4H4ClNOS/c5-4-6-3(1-7)2-8-4/h2,7H,1H2
• InChIKey: PYGGEOFNOAVTCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-1,3-thiazol-4-yl)methanol
• IUPAC Traditional name: (2-chloro-1,3-thiazol-4-yl)methanol
• Synonyms: 2-Chloro-4-(hydroxymethyl)thiazole

Database IDs

• CAS Number: 5198-85-6
• MDL Number: MFCD09265529
• PubChem SID: 162030036
• PubChem CID: 21985817

CALCULATED PROPERTIES

• Acid pKa: 13.84848
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8601742
• LogD (pH = 7.4): 0.8601749
• Log P: 0.8601751
• Molar Refractivity: 32.586 cm^3
• Polarizability: 12.699902 Å^3
• Polar Surface Area: 33.12 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%