5-bromothiophene-2-carboxamide

• ChemBase ID: 38202
• Molecular Formular: C5H4BrNOS
• Molecular Mass: 206.06036
• Monoisotopic Mass: 204.91969675
• SMILES: c1(ccc(s1)C(=O)N)Br
• Canonical SMILES: NC(=O)c1ccc(s1)Br
• InChI: InChI=1S/C5H4BrNOS/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H2,7,8)
• InChIKey: MTEMDMUNZYLWSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromothiophene-2-carboxamide
• IUPAC Traditional name: 5-bromothiophene-2-carboxamide
• Synonyms: 5-Bromothiophene-2-carboxamide; 5-bromo-2-thiophenecarboxamide; 5-Bromo-2-thiophenecarboxamide

Database IDs

• CAS Number: 76371-66-9
• MDL Number: MFCD01922020
• PubChem SID: 161001509
• PubChem CID: 605722

CALCULATED PROPERTIES

• Acid pKa: 13.147607
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6715161
• LogD (pH = 7.4): 1.6715168
• Log P: 1.6715161
• Molar Refractivity: 38.809 cm^3
• Polarizability: 14.968978 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

• Empirical Formula (Hill Notation): C5H4BrNOS

DETAILS

Sigma Aldrich - CBR00204

Other Notes
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Legal Information
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