2-bromo-1-[4-(thiophen-2-yl)phenyl]ethan-1-one

• ChemBase ID: 92876
• Molecular Formular: C12H9BrOS
• Molecular Mass: 281.16826
• Monoisotopic Mass: 279.95574791
• SMILES: s1c(ccc1)c1ccc(cc1)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1ccc(cc1)c1cccs1
• InChI: InChI=1S/C12H9BrOS/c13-8-11(14)9-3-5-10(6-4-9)12-2-1-7-15-12/h1-7H,8H2
• InChIKey: QFHKNYPNLSJEQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-[4-(thiophen-2-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 2-bromo-1-[4-(thiophen-2-yl)phenyl]ethanone
• Synonyms: 2-bromo-1-[4-(2-thienyl)phenyl]-1-ethanone; 2-Bromo-1-[4-(thien-2-yl)phenyl]ethan-1-one; 2-Bromo-4'-(thien-2-yl)acetophenone; 4-(Thien-2-yl)phenacyl bromide 97%

Database IDs

• CAS Number: 128746-80-5
• MDL Number: MFCD06659059
• PubChem SID: 162079574
• PubChem CID: 2795250

CALCULATED PROPERTIES

• Acid pKa: 15.39854
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6781058
• LogD (pH = 7.4): 3.6781058
• Log P: 3.6781058
• Molar Refractivity: 66.2236 cm^3
• Polarizability: 26.274534 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Corrosive/Lachrymatory/Keep Cold

Product Information

• Purity: 97%