2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-one

• ChemBase ID: 243293
• Molecular Formular: C8H7BrOS
• Molecular Mass: 231.10958
• Monoisotopic Mass: 229.94009784
• SMILES: c12c(sc(c1)Br)CCCC2=O
• Canonical SMILES: Brc1sc2c(c1)C(=O)CCC2
• InChI: InChI=1S/C8H7BrOS/c9-8-4-5-6(10)2-1-3-7(5)11-8/h4H,1-3H2
• InChIKey: BUGYSMHCYWWVFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-one
• IUPAC Traditional name: 2-bromo-6,7-dihydro-5H-1-benzothiophen-4-one
• Synonyms: 2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-one

Database IDs

• MDL Number: MFCD20528002
• PubChem SID: 164299203
• PubChem CID: 616070

CALCULATED PROPERTIES

• Acid pKa: 15.954237
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1287546
• LogD (pH = 7.4): 3.1287546
• Log P: 3.1287546
• Molar Refractivity: 48.1533 cm^3
• Polarizability: 18.650095 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 2.809

Product Information

• Purity: 95%