1-[5-(2-bromophenyl)thiophen-2-yl]ethan-1-one

• ChemBase ID: 254781
• Molecular Formular: C12H9BrOS
• Molecular Mass: 281.16826
• Monoisotopic Mass: 279.95574791
• SMILES: c1(sc(cc1)C(=O)C)c1c(Br)cccc1
• Canonical SMILES: Brc1ccccc1c1ccc(s1)C(=O)C
• InChI: InChI=1S/C12H9BrOS/c1-8(14)11-6-7-12(15-11)9-4-2-3-5-10(9)13/h2-7H,1H3
• InChIKey: JRAIRAGKWDGNMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(2-bromophenyl)thiophen-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[5-(2-bromophenyl)thiophen-2-yl]ethanone
• Synonyms: 1-[5-(2-bromophenyl)thien-2-yl]ethanone

Database IDs

• MDL Number: MFCD10686673
• PubChem SID: 164310691
• PubChem CID: 28818946

CALCULATED PROPERTIES

• Acid pKa: 14.9728365
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8564587
• LogD (pH = 7.4): 3.8564587
• Log P: 3.8564587
• Molar Refractivity: 65.8938 cm^3
• Polarizability: 26.38942 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.025

Product Information

• Purity: 95%