3-(2-phenylethynyl)benzaldehyde

• ChemBase ID: 14477
• Molecular Formular: C15H10O
• Molecular Mass: 206.2393
• Monoisotopic Mass: 206.07316494
• SMILES: c1(cc(ccc1)C=O)C#Cc1ccccc1
• Canonical SMILES: O=Cc1cccc(c1)C#Cc1ccccc1
• InChI: InChI=1S/C15H10O/c16-12-15-8-4-7-14(11-15)10-9-13-5-2-1-3-6-13/h1-8,11-12H
• InChIKey: RRMQKWJANJYKFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-phenylethynyl)benzaldehyde
• IUPAC Traditional name: 3-(2-phenylethynyl)benzaldehyde
• Synonyms: 3-Phenylethynyl-benzaldehyde

Database IDs

• MDL Number: MFCD02736017
• PubChem SID: 160977784
• PubChem CID: 3145011

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: 24.426239 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