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

• ChemBase ID: 799327
• Molecular Formular: C4H4BrNOS
• Molecular Mass: 194.04966
• Monoisotopic Mass: 192.91969675
• SMILES: C(O)c1scc(n1)Br
• Canonical SMILES: OCc1nc(cs1)Br
• InChI: InChI=1S/C4H4BrNOS/c5-3-2-8-4(1-7)6-3/h2,7H,1H2
• InChIKey: FLYOCGYCIHPZRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromo-1,3-thiazol-2-yl)methanol
• IUPAC Traditional name: (4-bromo-1,3-thiazol-2-yl)methanol
• Synonyms: (4-bromothiazol-2-yl)methanol

Database IDs

• CAS Number: 204513-31-5

CALCULATED PROPERTIES

• Acid pKa: 13.436493
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.912129
• LogD (pH = 7.4): 0.9121295
• Log P: 0.91212994
• Molar Refractivity: 35.8743 cm^3
• Polarizability: 13.757561 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%