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

• ChemBase ID: 77467
• Molecular Formular: C12H9BrOS
• Molecular Mass: 281.16826
• Monoisotopic Mass: 279.95574791
• SMILES: s1ccc(c1c1ccc(cc1)C(=O)C)Br
• Canonical SMILES: CC(=O)c1ccc(cc1)c1sccc1Br
• InChI: InChI=1S/C12H9BrOS/c1-8(14)9-2-4-10(5-3-9)12-11(13)6-7-15-12/h2-7H,1H3
• InChIKey: AMADTVLVNSCDKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3-bromothiophen-2-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(3-bromothiophen-2-yl)phenyl]ethanone
• Synonyms: 4'-(3-Bromothien-2-yl)acetophenone; 2-(4-Acetylphenyl)-3-bromothiophene; 1-[4-(3-bromothien-2-yl)phenyl]ethanone

Database IDs

• CAS Number: 937796-01-5
• MDL Number: MFCD09879973
• PubChem SID: 162042339
• PubChem CID: 24229756

CALCULATED PROPERTIES

• Acid pKa: 15.958781
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7240193
• LogD (pH = 7.4): 3.7240193
• Log P: 3.7240193
• Molar Refractivity: 66.1097 cm^3
• Polarizability: 26.375528 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71.5-73°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%