2-ethoxy-5-fluorobenzaldehyde

• ChemBase ID: 50117
• Molecular Formular: C9H9FO2
• Molecular Mass: 168.1649632
• Monoisotopic Mass: 168.05865775
• SMILES: c1(c(ccc(c1)F)OCC)C=O
• Canonical SMILES: CCOc1ccc(cc1C=O)F
• InChI: InChI=1S/C9H9FO2/c1-2-12-9-4-3-8(10)5-7(9)6-11/h3-6H,2H2,1H3
• InChIKey: IKVQETBZMVZUIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-5-fluorobenzaldehyde
• IUPAC Traditional name: 2-ethoxy-5-fluorobenzaldehyde
• Synonyms: 2-Ethoxy-5-fluorobenzaldehyde

Database IDs

• MDL Number: MFCD06247346
• PubChem SID: 162054880
• PubChem CID: 13599052

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0275867
• LogD (pH = 7.4): 2.0275867
• Log P: 2.0275867
• Molar Refractivity: 44.0702 cm^3
• Polarizability: 16.282108 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false