2-hydroxy-4-propoxybenzaldehyde

• ChemBase ID: 228977
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: c1(c(ccc(c1)OCCC)C=O)O
• Canonical SMILES: CCCOc1ccc(c(c1)O)C=O
• InChI: InChI=1S/C10H12O3/c1-2-5-13-9-4-3-8(7-11)10(12)6-9/h3-4,6-7,12H,2,5H2,1H3
• InChIKey: SNKNJTBBHBHXLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4-propoxybenzaldehyde
• IUPAC Traditional name: 2-hydroxy-4-propoxybenzaldehyde
• Synonyms: 2-Hydroxy-4-propoxy-benzaldehyde

Database IDs

• CAS Number: 63667-47-0
• MDL Number: MFCD03147298
• PubChem SID: 164284887
• PubChem CID: 2396521

CALCULATED PROPERTIES

• Acid pKa: 8.306699
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7531698
• LogD (pH = 7.4): 2.703499
• Log P: 2.7538419
• Molar Refractivity: 50.3587 cm^3
• Polarizability: 19.033766 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.962

Product Information

• Purity: 95%