2-(5-bromo-1,3-thiazol-2-yl)propan-2-ol

• ChemBase ID: 65164
• Molecular Formular: C6H8BrNOS
• Molecular Mass: 222.10282
• Monoisotopic Mass: 220.95099688
• SMILES: s1c(cnc1C(C)(C)O)Br
• Canonical SMILES: CC(c1ncc(s1)Br)(O)C
• InChI: InChI=1S/C6H8BrNOS/c1-6(2,9)5-8-3-4(7)10-5/h3,9H,1-2H3
• InChIKey: JTHVMHSSQOPBCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromo-1,3-thiazol-2-yl)propan-2-ol
• IUPAC Traditional name: 2-(5-bromo-1,3-thiazol-2-yl)propan-2-ol
• Synonyms: 5-Bromo-α,α-dimethyl-2-thiazolemethanol

Database IDs

• CAS Number: 879488-37-6
• MDL Number: MFCD18325135
• PubChem SID: 162030903
• PubChem CID: 22714306

CALCULATED PROPERTIES

• Acid pKa: 13.21696
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8741273
• LogD (pH = 7.4): 1.8741332
• Log P: 1.8741341
• Molar Refractivity: 43.3992 cm^3
• Polarizability: 17.304531 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%