4-(but-3-yn-1-yloxy)benzaldehyde

• ChemBase ID: 262771
• Molecular Formular: C11H10O2
• Molecular Mass: 174.1959
• Monoisotopic Mass: 174.06807956
• SMILES: C(#C)CCOc1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)OCCC#C
• InChI: InChI=1S/C11H10O2/c1-2-3-8-13-11-6-4-10(9-12)5-7-11/h1,4-7,9H,3,8H2
• InChIKey: RFCZTPYTLRREIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(but-3-yn-1-yloxy)benzaldehyde
• IUPAC Traditional name: 4-(but-3-yn-1-yloxy)benzaldehyde
• Synonyms: 4-(but-3-yn-1-yloxy)benzaldehyde

Database IDs

• MDL Number: MFCD09929334
• PubChem SID: 164318681
• PubChem CID: 24691103

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0448213
• LogD (pH = 7.4): 2.0448213
• Log P: 2.0448213
• Molar Refractivity: 51.4404 cm^3
• Polarizability: 19.16385 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.358

Product Information

• Purity: 95%