2-(4-bromo-1,3-thiazol-2-yl)propan-2-ol

• ChemBase ID: 63891
• Molecular Formular: C6H8BrNOS
• Molecular Mass: 222.10282
• Monoisotopic Mass: 220.95099688
• SMILES: n1c(scc1Br)C(O)(C)C
• Canonical SMILES: CC(c1scc(n1)Br)(O)C
• InChI: InChI=1S/C6H8BrNOS/c1-6(2,9)5-8-4(7)3-10-5/h3,9H,1-2H3
• InChIKey: DIYKULIZPAXQQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-1,3-thiazol-2-yl)propan-2-ol
• IUPAC Traditional name: 2-(4-bromo-1,3-thiazol-2-yl)propan-2-ol
• Synonyms: 4-Bromo-2-(2-hydroxyprop-2-yl)-1,3-thiazole; 2-(4-Bromothiazol-2-yl)propan-2-ol; 2-(4-Bromothiazole)propan-2-ol

Database IDs

• CAS Number: 761447-63-6
• MDL Number: MFCD06660119
• PubChem SID: 162029630
• PubChem CID: 2763183

CALCULATED PROPERTIES

• Acid pKa: 13.3074465
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9136593
• LogD (pH = 7.4): 1.9136595
• Log P: 1.91366
• Molar Refractivity: 45.0815 cm^3
• Polarizability: 17.32058 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: 98%