1-(4-bromothiophen-2-yl)ethan-1-one

• ChemBase ID: 39852
• Molecular Formular: C6H5BrOS
• Molecular Mass: 205.0723
• Monoisotopic Mass: 203.92444778
• SMILES: c1(cc(cs1)Br)C(=O)C
• Canonical SMILES: CC(=O)c1cc(cs1)Br
• InChI: InChI=1S/C6H5BrOS/c1-4(8)6-2-5(7)3-9-6/h2-3H,1H3
• InChIKey: HXVLWNKFMNRJED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromothiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-bromothiophen-2-yl)ethanone
• Synonyms: 1-(4-Bromo-2-thienyl)-1-ethanone; 1-(4-bromo-2-thienyl)ethan-1-one; 1-(4-Bromothiophen-2-yl)ethan-1-one; 2-Acetyl-4-bromothiophene, tech

Database IDs

• CAS Number: 7209-11-2
• MDL Number: MFCD01566552
• PubChem SID: 161003159
• PubChem CID: 2735237

CALCULATED PROPERTIES

• Acid pKa: 14.822964
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2125273
• LogD (pH = 7.4): 2.2125273
• Log P: 2.2125273
• Molar Refractivity: 40.9735 cm^3
• Polarizability: 15.716196 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 68-70°C/0.2mm; 94 °C @ 1.8 mm Hg; 94°C/1.8mm

Safety Information

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

Product Information

• Purity: > 95%; >95%; TECH