5-chlorothiophene-2-carboxamide

• ChemBase ID: 40572
• Molecular Formular: C5H4ClNOS
• Molecular Mass: 161.60936
• Monoisotopic Mass: 160.97021243
• SMILES: c1(sc(cc1)Cl)C(=O)N
• Canonical SMILES: NC(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C5H4ClNOS/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H2,7,8)
• InChIKey: OMOBWMBJNNCUFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chlorothiophene-2-carboxamide
• IUPAC Traditional name: 5-chlorothiophene-2-carboxamide
• Synonyms: 5-Chloro-2-thiophenecarboxamide

Database IDs

• CAS Number: 22353-82-8
• MDL Number: MFCD01922226
• PubChem SID: 162045335
• PubChem CID: 5172545

CALCULATED PROPERTIES

• Acid pKa: 13.178968
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5068082
• LogD (pH = 7.4): 1.5068088
• Log P: 1.5068082
• Molar Refractivity: 35.991 cm^3
• Polarizability: 13.8995075 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181 °C; 179-181°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%