2-bromo-1-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethan-1-one

• ChemBase ID: 83212
• Molecular Formular: C11H8BrClOS
• Molecular Mass: 303.60262
• Monoisotopic Mass: 301.91677556
• SMILES: s1c(c(c2cc(ccc12)Cl)C)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1sc2c(c1C)cc(cc2)Cl
• InChI: InChI=1S/C11H8BrClOS/c1-6-8-4-7(13)2-3-10(8)15-11(6)9(14)5-12/h2-4H,5H2,1H3
• InChIKey: HBNULIMIUQEVFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethanone
• Synonyms: 2-bromo-1-(5-chloro-3-methylbenzo[b]thiophen-2-yl)ethan-1-one

Database IDs

• CAS Number: 175203-97-1
• MDL Number: MFCD00173792
• PubChem SID: 162070331
• PubChem CID: 2779873

CALCULATED PROPERTIES

• Acid pKa: 14.485013
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3796625
• LogD (pH = 7.4): 4.3796625
• Log P: 4.3796625
• Molar Refractivity: 67.1677 cm^3
• Polarizability: 26.583406 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%