4-ethoxy-2-hydroxybenzaldehyde

• ChemBase ID: 228976
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: c1(c(ccc(c1)OCC)C=O)O
• Canonical SMILES: CCOc1ccc(c(c1)O)C=O
• InChI: InChI=1S/C9H10O3/c1-2-12-8-4-3-7(6-10)9(11)5-8/h3-6,11H,2H2,1H3
• InChIKey: YQHAGJMEOJLAJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-2-hydroxybenzaldehyde
• IUPAC Traditional name: 4-ethoxy-2-hydroxybenzaldehyde
• Synonyms: 4-Ethoxy-2-hydroxy-benzaldehyde

Database IDs

• CAS Number: 43057-77-8
• MDL Number: MFCD03032734
• PubChem SID: 164284886
• PubChem CID: 2396511

CALCULATED PROPERTIES

• Acid pKa: 8.307053
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.230648
• LogD (pH = 7.4): 2.1810153
• Log P: 2.2313194
• Molar Refractivity: 45.8347 cm^3
• Polarizability: 17.197565 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.433

Product Information

• Purity: 95%