1-[4-(5-bromothiophen-2-yl)phenyl]ethan-1-one

• ChemBase ID: 253428
• Molecular Formular: C12H9BrOS
• Molecular Mass: 281.16826
• Monoisotopic Mass: 279.95574791
• SMILES: s1c(ccc1Br)c1ccc(C(=O)C)cc1
• Canonical SMILES: CC(=O)c1ccc(cc1)c1ccc(s1)Br
• InChI: InChI=1S/C12H9BrOS/c1-8(14)9-2-4-10(5-3-9)11-6-7-12(13)15-11/h2-7H,1H3
• InChIKey: JCBZCCORSAPZBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(5-bromothiophen-2-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(5-bromothiophen-2-yl)phenyl]ethanone
• Synonyms: 1-[4-(5-bromothien-2-yl)phenyl]ethanone

Database IDs

• MDL Number: MFCD09040499
• PubChem SID: 164309338
• PubChem CID: 16227812

CALCULATED PROPERTIES

• Acid pKa: 15.987933
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8900154
• LogD (pH = 7.4): 3.8900154
• Log P: 3.8900154
• Molar Refractivity: 65.2696 cm^3
• Polarizability: 26.40663 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 4.244

Product Information

• Purity: 95%