6-bromo-1-benzothiophene-2-carboxamide

• ChemBase ID: 45101
• Molecular Formular: C9H6BrNOS
• Molecular Mass: 256.11904
• Monoisotopic Mass: 254.93534682
• SMILES: c1(sc2c(c1)ccc(c2)Br)C(=O)N
• Canonical SMILES: Brc1ccc2c(c1)sc(c2)C(=O)N
• InChI: InChI=1S/C9H6BrNOS/c10-6-2-1-5-3-8(9(11)12)13-7(5)4-6/h1-4H,(H2,11,12)
• InChIKey: GZBHJNHSMWCHEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1-benzothiophene-2-carboxamide
• IUPAC Traditional name: 6-bromo-1-benzothiophene-2-carboxamide
• Synonyms: 6-Bromo-1-benzothiophene-2-carboxamide

Database IDs

• MDL Number: MFCD12922707
• PubChem SID: 162049864
• PubChem CID: 45588392

CALCULATED PROPERTIES

• Acid pKa: 13.945901
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.601103
• LogD (pH = 7.4): 2.601103
• Log P: 2.601103
• Molar Refractivity: 55.8834 cm^3
• Polarizability: 22.14425 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220 °C; 218-220°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%