N-(4-hydroxyphenyl)thiophene-2-carboxamide

• ChemBase ID: 232960
• Molecular Formular: C11H9NO2S
• Molecular Mass: 219.25966
• Monoisotopic Mass: 219.03539953
• SMILES: C(=O)(c1sccc1)Nc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)NC(=O)c1cccs1
• InChI: InChI=1S/C11H9NO2S/c13-9-5-3-8(4-6-9)12-11(14)10-2-1-7-15-10/h1-7,13H,(H,12,14)
• InChIKey: XBRSNMYZHZKDSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-hydroxyphenyl)thiophene-2-carboxamide
• IUPAC Traditional name: N-(4-hydroxyphenyl)thiophene-2-carboxamide
• Synonyms: N-(4-hydroxyphenyl)thiophene-2-carboxamide; N-(4-Hydroxyphenyl)thiophene-2-carboxamide; N-(4-羟基苯基)噻吩-2-甲酰胺

Database IDs

• CAS Number: 98902-53-5
• MDL Number: MFCD01881986
• PubChem SID: 164288870
• PubChem CID: 3506103

CALCULATED PROPERTIES

• Acid pKa: 9.425901
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6743956
• LogD (pH = 7.4): 2.6703985
• Log P: 2.6744466
• Molar Refractivity: 60.4623 cm^3
• Polarizability: 22.225792 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 1.821

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 95%; 97%