1-(5-bromothiophen-2-yl)-2-phenylethan-1-one

• ChemBase ID: 272912
• Molecular Formular: C12H9BrOS
• Molecular Mass: 281.16826
• Monoisotopic Mass: 279.95574791
• SMILES: c1(sc(cc1)Br)C(=O)Cc1ccccc1
• Canonical SMILES: Brc1ccc(s1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C12H9BrOS/c13-12-7-6-11(15-12)10(14)8-9-4-2-1-3-5-9/h1-7H,8H2
• InChIKey: WNNMXAUWNZRTOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromothiophen-2-yl)-2-phenylethan-1-one
• IUPAC Traditional name: 1-(5-bromothiophen-2-yl)-2-phenylethanone
• Synonyms: 1-(5-bromothiophen-2-yl)-2-phenylethan-1-one

Database IDs

• MDL Number: MFCD02187511
• PubChem SID: 164328822
• PubChem CID: 1491416

CALCULATED PROPERTIES

• Acid pKa: 13.049554
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.212863
• LogD (pH = 7.4): 4.212862
• Log P: 4.212863
• Molar Refractivity: 64.8553 cm^3
• Polarizability: 25.139902 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.033

Product Information

• Purity: 95%