5-(2-phenylethynyl)thiophene-2-carbaldehyde

• ChemBase ID: 88051
• Molecular Formular: C13H8OS
• Molecular Mass: 212.26702
• Monoisotopic Mass: 212.02958588
• SMILES: s1c(ccc1C=O)C#Cc1ccccc1
• Canonical SMILES: O=Cc1ccc(s1)C#Cc1ccccc1
• InChI: InChI=1S/C13H8OS/c14-10-13-9-8-12(15-13)7-6-11-4-2-1-3-5-11/h1-5,8-10H
• InChIKey: YFMUACLZRVJOBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-phenylethynyl)thiophene-2-carbaldehyde
• IUPAC Traditional name: 5-(2-phenylethynyl)thiophene-2-carbaldehyde
• Synonyms: 5-(2-phenyleth-1-ynyl)thiophene-2-carbaldehyde; 5-(Phenylethynyl)thiophene-2-carboxaldehyde 97%

Database IDs

• CAS Number: 17257-10-2
• MDL Number: MFCD00126374
• PubChem SID: 162075091
• PubChem CID: 2737140

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8521383
• LogD (pH = 7.4): 3.8521383
• Log P: 3.8521383
• Molar Refractivity: 57.1526 cm^3
• Polarizability: 23.054232 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 90%