4-bromothiophene-2-carboxamide

• ChemBase ID: 57321
• Molecular Formular: C5H4BrNOS
• Molecular Mass: 206.06036
• Monoisotopic Mass: 204.91969675
• SMILES: c1(cc(cs1)Br)C(=O)N
• Canonical SMILES: NC(=O)c1cc(cs1)Br
• InChI: InChI=1S/C5H4BrNOS/c6-3-1-4(5(7)8)9-2-3/h1-2H,(H2,7,8)
• InChIKey: WPIFYCRDSOUHLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromothiophene-2-carboxamide
• IUPAC Traditional name: 4-bromothiophene-2-carboxamide
• Synonyms: 4-bromo-2-thiophenecarboxamide; 4-Bromothiophene-2-carboxamide

Database IDs

• CAS Number: 83933-17-9
• MDL Number: MFCD09859843
• PubChem SID: 162062084
• PubChem CID: 12836067

CALCULATED PROPERTIES

• Acid pKa: 13.254316
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5055201
• LogD (pH = 7.4): 1.5055207
• Log P: 1.5055201
• Molar Refractivity: 39.6491 cm^3
• Polarizability: 14.93896 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%