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

• ChemBase ID: 77497
• Molecular Formular: C12H8Br2OS
• Molecular Mass: 360.06432
• Monoisotopic Mass: 357.86625988
• SMILES: O=C(c1ccc(cc1)c1c(ccs1)Br)CBr
• Canonical SMILES: BrCC(=O)c1ccc(cc1)c1sccc1Br
• InChI: InChI=1S/C12H8Br2OS/c13-7-11(15)8-1-3-9(4-2-8)12-10(14)5-6-16-12/h1-6H,7H2
• InChIKey: YTVAARIMMJZZIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-[4-(3-bromothiophen-2-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 2-bromo-1-[4-(3-bromothiophen-2-yl)phenyl]ethanone
• Synonyms: 2-Bromo-1-[4-(3-bromothiophen-2-yl)phenyl]ethan-1-one; 4-(3-Bromothien-2-yl)phenacyl bromide 97%; 2-bromo-1-[4-(3-bromothien-2-yl)phenyl]ethanone

Database IDs

• CAS Number: 944450-89-9
• MDL Number: MFCD09879969
• PubChem SID: 162042369
• PubChem CID: 24229752

CALCULATED PROPERTIES

• Acid pKa: 15.362707
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4468584
• LogD (pH = 7.4): 4.4468584
• Log P: 4.4468584
• Molar Refractivity: 73.8464 cm^3
• Polarizability: 29.21564 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-47.5°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%