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

• ChemBase ID: 64117
• Molecular Formular: C4H4BrNOS
• Molecular Mass: 194.04966
• Monoisotopic Mass: 192.91969675
• SMILES: c1(ncc(s1)CO)Br
• Canonical SMILES: OCc1cnc(s1)Br
• InChI: InChI=1S/C4H4BrNOS/c5-4-6-1-3(2-7)8-4/h1,7H,2H2
• InChIKey: DWNJWSPPORNJGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromo-1,3-thiazol-5-yl)methanol
• IUPAC Traditional name: (2-bromo-1,3-thiazol-5-yl)methanol
• Synonyms: 2-Bromothiazole-5-methanol; 2-Bromo-5-hydroxymethylthiazole; (2-Bromo-1,3-thiazol-5-yl)methanol; 2-Bromo-5-(hydroxymethyl)-1,3-thiazole 97%

Database IDs

• CAS Number: 687636-93-7
• MDL Number: MFCD04115733
• PubChem SID: 162029856
• PubChem CID: 7213124

CALCULATED PROPERTIES

• Acid pKa: 13.598612
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0611926
• LogD (pH = 7.4): 1.061195
• Log P: 1.0611954
• Molar Refractivity: 35.4912 cm^3
• Polarizability: 13.787095 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-48°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 97%; 98%