thiophene-2-carboxamide

• ChemBase ID: 73327
• Molecular Formular: C5H5NOS
• Molecular Mass: 127.1643
• Monoisotopic Mass: 127.00918479
• SMILES: s1cccc1C(=O)N
• Canonical SMILES: NC(=O)c1cccs1
• InChI: InChI=1S/C5H5NOS/c6-5(7)4-2-1-3-8-4/h1-3H,(H2,6,7)
• InChIKey: DENPQNAWGQXKCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiophene-2-carboxamide
• IUPAC Traditional name: thiophen-2-carboxamide
• Synonyms: Thiophene-2-carboxylic acid amide; Thiophene-2-carboxamide; 2-Thiophenecarboxamide; Thiophene-2-carboxamide; 2-噻吩甲酰胺; 噻吩-2-甲酰胺

Database IDs

• CAS Number: 5813-89-8
• MDL Number: MFCD00010425
• Beilstein Number: 110153
• PubChem SID: 162038247; 24850074
• PubChem CID: 22063

CALCULATED PROPERTIES

• Acid pKa: 13.698784
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.7367675
• LogD (pH = 7.4): 0.73676765
• Log P: 0.7367675
• Molar Refractivity: 32.0263 cm^3
• Polarizability: 11.884111 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178-183°C; 181-183 °C(lit.); 181-183°C

Safety Information

• Storage Warning: Irritant
• RTECS: XM8290000
• European Hazard Symbols: X
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C5H5NOS

DETAILS

Sigma Aldrich - 164453

Packaging
5, 25 g in glass bottle