4-(2-hydroxyethyl)benzaldehyde

• ChemBase ID: 170241
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: c1c(ccc(c1)CCO)C=O
• Canonical SMILES: OCCc1ccc(cc1)C=O
• InChI: InChI=1S/C9H10O2/c10-6-5-8-1-3-9(7-11)4-2-8/h1-4,7,10H,5-6H2
• InChIKey: VNVVFWYCFVNBMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-hydroxyethyl)benzaldehyde
• IUPAC Traditional name: 4-(2-hydroxyethyl)benzaldehyde
• Synonyms: 4-(2-Hydroxyethyl)phenylcarboxaldehyde; 4-(2-Hydroxyethyl)benzaldehyde

Database IDs

• CAS Number: 163164-47-4
• PubChem SID: 164226151
• PubChem CID: 18424721

CALCULATED PROPERTIES

• Acid pKa: 15.835689
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2070596
• LogD (pH = 7.4): 1.2070596
• Log P: 1.2070596
• Molar Refractivity: 44.2129 cm^3
• Polarizability: 16.4424 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H827400

4-(2-Hydroxyethyl)benzaldehyde is used in the synthesis of thromboxane receptor antagonists and -thromboxane synthase inhibitors based on a dioxane linkage.

REFERENCES

• Ackerley, N., et al.: J. Med. Chem., 38, 1608 (1995)