5-benzyl-2-hydroxybenzaldehyde

• ChemBase ID: 120022
• Molecular Formular: C14H12O2
• Molecular Mass: 212.24388
• Monoisotopic Mass: 212.08372962
• SMILES: c1(c(ccc(c1)Cc1ccccc1)O)C=O
• Canonical SMILES: O=Cc1cc(ccc1O)Cc1ccccc1
• InChI: InChI=1S/C14H12O2/c15-10-13-9-12(6-7-14(13)16)8-11-4-2-1-3-5-11/h1-7,9-10,16H,8H2
• InChIKey: FQNZXGZKHKUKRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-2-hydroxybenzaldehyde
• IUPAC Traditional name: 5-benzyl-2-hydroxybenzaldehyde
• Synonyms: 5-benzyl-2-hydroxybenzaldehyde

Database IDs

• PubChem SID: 162214375
• PubChem CID: 4512670

CALCULATED PROPERTIES

• Acid pKa: 8.537143
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.123581
• LogD (pH = 7.4): 4.0936303
• Log P: 4.1239767
• Molar Refractivity: 64.3601 cm^3
• Polarizability: 24.19376 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true