(4-bromo-1,3-thiazol-5-yl)methanol

• ChemBase ID: 66951
• Molecular Formular: C4H4BrNOS
• Molecular Mass: 194.04966
• Monoisotopic Mass: 192.91969675
• SMILES: C(O)c1scnc1Br
• Canonical SMILES: OCc1scnc1Br
• InChI: InChI=1S/C4H4BrNOS/c5-4-3(1-7)8-2-6-4/h2,7H,1H2
• InChIKey: RDCLVZNNBVGGFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromo-1,3-thiazol-5-yl)methanol
• IUPAC Traditional name: (4-bromo-1,3-thiazol-5-yl)methanol
• Synonyms: (4-Bromothiazol-5-yl)methanol

Database IDs

• CAS Number: 262444-15-5
• MDL Number: MFCD09909724
• PubChem SID: 162032687
• PubChem CID: 22736341

CALCULATED PROPERTIES

• Acid pKa: 13.591683
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9714008
• LogD (pH = 7.4): 0.9714026
• Log P: 0.9714029
• Molar Refractivity: 36.3314 cm^3
• Polarizability: 13.757419 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: 95+%