(dibromo-1,3-thiazol-5-yl)methanol

• ChemBase ID: 66947
• Molecular Formular: C4H3Br2NOS
• Molecular Mass: 272.94572
• Monoisotopic Mass: 270.83020872
• SMILES: s1c(nc(c1CO)Br)Br
• Canonical SMILES: OCc1sc(nc1Br)Br
• InChI: InChI=1S/C4H3Br2NOS/c5-3-2(1-8)9-4(6)7-3/h8H,1H2
• InChIKey: KDMYXTBGUWUKHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (dibromo-1,3-thiazol-5-yl)methanol
• IUPAC Traditional name: (dibromo-1,3-thiazol-5-yl)methanol
• Synonyms: 2,4-Dibromothiazole-5-methanol

Database IDs

• CAS Number: 170232-68-5
• MDL Number: MFCD09953521
• PubChem SID: 162032683
• PubChem CID: 10061813

CALCULATED PROPERTIES

• Acid pKa: 13.287756
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.03547
• LogD (pH = 7.4): 2.0354695
• Log P: 2.03547
• Molar Refractivity: 43.9562 cm^3
• Polarizability: 17.046448 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+%