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

• ChemBase ID: 39693
• Molecular Formular: C5H4BrNOS
• Molecular Mass: 206.06036
• Monoisotopic Mass: 204.91969675
• SMILES: c1(C(=O)CBr)nccs1
• Canonical SMILES: BrCC(=O)c1nccs1
• InChI: InChI=1S/C5H4BrNOS/c6-3-4(8)5-7-1-2-9-5/h1-2H,3H2
• InChIKey: AQRFTRDAOYSMEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(1,3-thiazol-2-yl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(1,3-thiazol-2-yl)ethanone
• Synonyms: 2-Bromo-1-(1,3-thiazol-2-yl)-1-ethanone; 2-bromo-1-(1,3-thiazol-2-yl)ethanone; 2-(Bromoacetyl)-1,3-thiazole; 2-Bromo-1-(1,3-thiazol-2-yl)ethan-1-one; 2-(Bromoacetyl)-1,3-thiazole 97+%

Database IDs

• CAS Number: 3292-77-1
• MDL Number: MFCD06411540
• PubChem SID: 161003000
• PubChem CID: 2795212

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: 49 - 50 °C; 49-50°C; 54-55°C

Safety Information

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

Product Information

• Purity: >95%; 95+%; 97%