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

• ChemBase ID: 64116
• Molecular Formular: C4H4BrNOS
• Molecular Mass: 194.04966
• Monoisotopic Mass: 192.91969675
• SMILES: n1c(scc1CO)Br
• Canonical SMILES: OCc1csc(n1)Br
• InChI: InChI=1S/C4H4BrNOS/c5-4-6-3(1-7)2-8-4/h2,7H,1H2
• InChIKey: FRPHIGOLOLSXAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromo-1,3-thiazol-4-yl)methanol
• IUPAC Traditional name: (2-bromo-1,3-thiazol-4-yl)methanol
• Synonyms: (2-bromo-1,3-thiazol-4-yl)methanol; (2-Bromo-1,3-thiazol-4-yl)methanol; 2-Bromo-4-(hydroxymethyl)-1,3-thiazole 97%; 2-Bromo-4-hydroxymethylthiazole; 2-bromo-4-(hydroxymethyl)thiazole; 2-Bromothiazole-4-methanol

Database IDs

• CAS Number: 5198-86-7
• MDL Number: MFCD04115727
• PubChem SID: 162029855
• PubChem CID: 2763211

CALCULATED PROPERTIES

• Acid pKa: 13.825146
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0102268
• LogD (pH = 7.4): 1.0102277
• Log P: 1.0102278
• Molar Refractivity: 35.1849 cm^3
• Polarizability: 13.784972 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/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 96%; 97%; 98%