(dibromo-1,3-thiazol-4-yl)methanol

• ChemBase ID: 64261
• Molecular Formular: C4H3Br2NOS
• Molecular Mass: 272.94572
• Monoisotopic Mass: 270.83020872
• SMILES: s1c(c(nc1Br)CO)Br
• Canonical SMILES: OCc1nc(sc1Br)Br
• InChI: InChI=1S/C4H3Br2NOS/c5-3-2(1-8)7-4(6)9-3/h8H,1H2
• InChIKey: LYBQIWVOTDMGEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (dibromo-1,3-thiazol-4-yl)methanol
• IUPAC Traditional name: (dibromo-1,3-thiazol-4-yl)methanol
• Synonyms: 2,5-Dibromo-4-(hydroxymethyl)-1,3-thiazole; 2,5-Dibromo-4-(hydroxymethyl)thiazole

Database IDs

• CAS Number: 934236-32-5
• MDL Number: MFCD09265498
• PubChem SID: 162030000
• PubChem CID: 16427152

CALCULATED PROPERTIES

• Acid pKa: 13.600638
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9449763
• LogD (pH = 7.4): 1.9449762
• Log P: 1.9449764
• Molar Refractivity: 41.9676 cm^3
• Polarizability: 17.029636 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%