2-bromo-1-[4-(thiophen-3-yl)phenyl]ethan-1-one

• ChemBase ID: 92847
• Molecular Formular: C12H9BrOS
• Molecular Mass: 281.16826
• Monoisotopic Mass: 279.95574791
• SMILES: s1cc(c2ccc(cc2)C(=O)CBr)cc1
• Canonical SMILES: BrCC(=O)c1ccc(cc1)c1ccsc1
• InChI: InChI=1S/C12H9BrOS/c13-7-12(14)10-3-1-9(2-4-10)11-5-6-15-8-11/h1-6,8H,7H2
• InChIKey: ZTZQYKSMNMDCKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-[4-(thiophen-3-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 2-bromo-1-[4-(thiophen-3-yl)phenyl]ethanone
• Synonyms: 2-bromo-1-(4-thien-3-ylphenyl)ethanone; 2-Bromo-1-(4-thien-3-ylphenyl)ethanone; 4-(Thien-3-yl)phenacyl bromide 95%

Database IDs

• CAS Number: 879896-53-4
• MDL Number: MFCD08435894
• PubChem SID: 162079545
• PubChem CID: 18525829

CALCULATED PROPERTIES

• Acid pKa: 15.464579
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6813998
• LogD (pH = 7.4): 3.6813998
• Log P: 3.6813998
• Molar Refractivity: 66.4395 cm^3
• Polarizability: 26.268978 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-115°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%