4-(2-phenylethynyl)benzaldehyde

• ChemBase ID: 13850
• Molecular Formular: C15H10O
• Molecular Mass: 206.2393
• Monoisotopic Mass: 206.07316494
• SMILES: c1(C#Cc2ccccc2)ccc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(cc1)C#Cc1ccccc1
• InChI: InChI=1S/C15H10O/c16-12-15-10-8-14(9-11-15)7-6-13-4-2-1-3-5-13/h1-5,8-12H
• InChIKey: SYCFYQFCFHKYPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-phenylethynyl)benzaldehyde
• IUPAC Traditional name: 4-(2-phenylethynyl)benzaldehyde
• Synonyms: 4-Phenylethynylbenzaldehyde; 4-Phenylethynyl-benzaldehyde; 4-(2-Phenyleth-1-ynyl)benzaldehyde

Database IDs

• CAS Number: 57341-98-7
• MDL Number: MFCD00114585
• PubChem SID: 160977157
• PubChem CID: 609908

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8068175
• LogD (pH = 7.4): 3.8068175
• Log P: 3.8068175
• Molar Refractivity: 60.4786 cm^3
• Polarizability: 24.426079 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%