2-bromo-1-(1,3-thiazol-2-yl)ethan-1-one hydrobromide

• ChemBase ID: 42002
• Molecular Formular: C5H5Br2NOS
• Molecular Mass: 286.9723
• Monoisotopic Mass: 284.84585879
• SMILES: c1(C(=O)CBr)nccs1.Br
• Canonical SMILES: BrCC(=O)c1nccs1.Br
• InChI: InChI=1S/C5H4BrNOS.BrH/c6-3-4(8)5-7-1-2-9-5;/h1-2H,3H2;1H
• InChIKey: HLJSDOINJDEVKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(1,3-thiazol-2-yl)ethan-1-one hydrobromide
• IUPAC Traditional name: 2-bromo-1-(1,3-thiazol-2-yl)ethanone hydrobromide
• Synonyms: 2-Bromo-1-(1,3-thiazol-2-yl)-1-ethanone hydrobromide

Database IDs

• CAS Number: 199804-81-4
• MDL Number: MFCD08056654
• PubChem SID: 162046765
• PubChem CID: 23003246

CALCULATED PROPERTIES

• Acid pKa: 13.215701
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.290066
• LogD (pH = 7.4): 1.2900693
• Log P: 1.29007
• Molar Refractivity: 38.8831 cm^3
• Polarizability: 14.879114 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 194 °C; 193-194°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%