3-(4-hydroxyphenyl)propanal

• ChemBase ID: 804541
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: C(=O)CCc1ccc(cc1)O
• Canonical SMILES: O=CCCc1ccc(cc1)O
• InChI: InChI=1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h3-7,11H,1-2H2
• InChIKey: REEQXZCFSBLNDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxyphenyl)propanal
• IUPAC Traditional name: 3-(4-hydroxyphenyl)propanal
• Synonyms: 3-(4-HYDROXY-PHENYL)-PROPIONALDEHYDE

Database IDs

• CAS Number: 20238-83-9

CALCULATED PROPERTIES

• Acid pKa: 9.505309
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5933385
• LogD (pH = 7.4): 1.5900065
• Log P: 1.5933812
• Molar Refractivity: 43.0221 cm^3
• Polarizability: 16.524828 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%