5-bromo-2-(thiophene-2-carbonyl)-1-benzofuran

• ChemBase ID: 269738
• Molecular Formular: C13H7BrO2S
• Molecular Mass: 307.16248
• Monoisotopic Mass: 305.93501246
• SMILES: c1(oc2c(c1)cc(cc2)Br)C(=O)c1sccc1
• Canonical SMILES: Brc1ccc2c(c1)cc(o2)C(=O)c1cccs1
• InChI: InChI=1S/C13H7BrO2S/c14-9-3-4-10-8(6-9)7-11(16-10)13(15)12-2-1-5-17-12/h1-7H
• InChIKey: VPSLEJKACKUKEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(thiophene-2-carbonyl)-1-benzofuran
• IUPAC Traditional name: 5-bromo-2-(thiophene-2-carbonyl)-1-benzofuran
• Synonyms: 5-bromo-2-[(thiophen-2-yl)carbonyl]-1-benzofuran

Database IDs

• MDL Number: MFCD00438752
• PubChem SID: 164325648
• PubChem CID: 799201

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1933575
• LogD (pH = 7.4): 4.1933575
• Log P: 4.1933575
• Molar Refractivity: 69.8648 cm^3
• Polarizability: 27.783655 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 4.401

Product Information

• Purity: 95%