5-ethoxy-2-hydroxybenzaldehyde

• ChemBase ID: 30206
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: c1(c(ccc(c1)OCC)O)C=O
• Canonical SMILES: CCOc1ccc(c(c1)C=O)O
• InChI: InChI=1S/C9H10O3/c1-2-12-8-3-4-9(11)7(5-8)6-10/h3-6,11H,2H2,1H3
• InChIKey: HXCVPMBZBRPZLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethoxy-2-hydroxybenzaldehyde
• IUPAC Traditional name: 5-ethoxy-2-hydroxybenzaldehyde
• Synonyms: 5-Ethoxy-2-hydroxy-benzaldehyde; 5-ethoxy-2-hydroxybenzaldehyde

Database IDs

• CAS Number: 80832-54-8
• MDL Number: MFCD05039365
• PubChem SID: 160993513
• PubChem CID: 3865787

CALCULATED PROPERTIES

• Acid pKa: 8.811596
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2311091
• LogD (pH = 7.4): 2.2149162
• Log P: 2.2313194
• Molar Refractivity: 45.8347 cm^3
• Polarizability: 17.197287 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 2.433

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%