1-(5-bromo-2-methylthiophen-3-yl)ethan-1-one

• ChemBase ID: 282612
• Molecular Formular: C7H7BrOS
• Molecular Mass: 219.09888
• Monoisotopic Mass: 217.94009784
• SMILES: c1(c(sc(c1)Br)C)C(=O)C
• Canonical SMILES: Brc1sc(c(c1)C(=O)C)C
• InChI: InChI=1S/C7H7BrOS/c1-4(9)6-3-7(8)10-5(6)2/h3H,1-2H3
• InChIKey: NLXVUPFYNZJDSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-2-methylthiophen-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-bromo-2-methylthiophen-3-yl)ethanone
• Synonyms: 1-(5-bromo-2-methylthiophen-3-yl)ethan-1-one

Database IDs

• MDL Number: MFCD20501932
• PubChem SID: 180668143
• PubChem CID: 54595438

CALCULATED PROPERTIES

• Acid pKa: 15.630328
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8919446
• LogD (pH = 7.4): 2.8919446
• Log P: 2.8919446
• Molar Refractivity: 45.4056 cm^3
• Polarizability: 17.467896 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41 - 43°C
• Hydrophobicity(logP): 2.764

Product Information

• Purity: 95%