4-bromo-2-ethoxy-1,3-thiazole

• ChemBase ID: 64151
• Molecular Formular: C5H6BrNOS
• Molecular Mass: 208.07624
• Monoisotopic Mass: 206.93534682
• SMILES: n1c(scc1Br)OCC
• Canonical SMILES: CCOc1nc(cs1)Br
• InChI: InChI=1S/C5H6BrNOS/c1-2-8-5-7-4(6)3-9-5/h3H,2H2,1H3
• InChIKey: WWAHHXIZNAPEBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-ethoxy-1,3-thiazole
• IUPAC Traditional name: 4-bromo-2-ethoxy-1,3-thiazole
• Synonyms: 4-Bromo-1,3-thiazol-2-yl methyl ether; 4-Bromo-2-ethoxy-1,3-thiazole; 4-Bromo-2-ethoxythiazole

Database IDs

• CAS Number: 240816-34-6
• MDL Number: MFCD07787375
• PubChem SID: 162029890
• PubChem CID: 2763267

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4896998
• LogD (pH = 7.4): 2.4896998
• Log P: 2.4896998
• Molar Refractivity: 40.4165 cm^3
• Polarizability: 15.595581 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%