(2E)-3-(2-hydroxyphenyl)prop-2-enal

• ChemBase ID: 304182
• Molecular Formular: C9H8O2
• Molecular Mass: 148.15862
• Monoisotopic Mass: 148.0524295
• SMILES: c1ccc(c(c1)/C=C/C=O)O
• Canonical SMILES: O=C/C=C/c1ccccc1O
• InChI: InChI=1S/C9H8O2/c10-7-3-5-8-4-1-2-6-9(8)11/h1-7,11H/b5-3+
• InChIKey: BSDNZCQPDVTDET-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2-hydroxyphenyl)prop-2-enal
• IUPAC Traditional name: (2E)-3-(2-hydroxyphenyl)prop-2-enal
• Synonyms: 3-(2-Hydroxyphenyl)acrylaldehyde; o-Hydroxycinnamaldehyde

Database IDs

• CAS Number: 60125-23-7

CALCULATED PROPERTIES

• Acid pKa: 8.87205
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6737214
• LogD (pH = 7.4): 1.6595879
• Log P: 1.6739047
• Molar Refractivity: 44.1154 cm^3
• Polarizability: 16.3592 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder