1-[5-(4-bromophenyl)thiophen-2-yl]ethan-1-one

• ChemBase ID: 247451
• Molecular Formular: C12H9BrOS
• Molecular Mass: 281.16826
• Monoisotopic Mass: 279.95574791
• SMILES: s1c(ccc1c1ccc(cc1)Br)C(=O)C
• Canonical SMILES: Brc1ccc(cc1)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C12H9BrOS/c1-8(14)11-6-7-12(15-11)9-2-4-10(13)5-3-9/h2-7H,1H3
• InChIKey: RNENYJYSRLPCPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(4-bromophenyl)thiophen-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[5-(4-bromophenyl)thiophen-2-yl]ethanone
• Synonyms: 1-[5-(4-bromophenyl)thien-2-yl]ethanone

Database IDs

• CAS Number: 51335-89-8
• MDL Number: MFCD01184548
• PubChem SID: 164303361
• PubChem CID: 4231783

CALCULATED PROPERTIES

• Acid pKa: 15.012829
• 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: 26.38361 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.325

Product Information

• Purity: 95%