4-bromo-1-benzothiophene-2-carboxamide

• ChemBase ID: 58879
• Molecular Formular: C9H6BrNOS
• Molecular Mass: 256.11904
• Monoisotopic Mass: 254.93534682
• SMILES: c1(cc2c(s1)cccc2Br)C(=O)N
• Canonical SMILES: NC(=O)c1sc2c(c1)c(Br)ccc2
• InChI: InChI=1S/C9H6BrNOS/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,(H2,11,12)
• InChIKey: WYDAQLCCPZXSNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-benzothiophene-2-carboxamide
• IUPAC Traditional name: 4-bromo-1-benzothiophene-2-carboxamide
• Synonyms: 4-Bromo-1-benzothiophene-2-carboxamide

Database IDs

• CAS Number: 93103-86-7
• MDL Number: MFCD19381740
• PubChem SID: 162063642
• PubChem CID: 13466540

CALCULATED PROPERTIES

• Acid pKa: 13.901381
• 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: 22.147715 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184 °C; 182-184°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; 95+%