5-fluoro-2-propoxybenzaldehyde

• ChemBase ID: 50118
• Molecular Formular: C10H11FO2
• Molecular Mass: 182.1915432
• Monoisotopic Mass: 182.07430781
• SMILES: c1(c(ccc(c1)F)OCCC)C=O
• Canonical SMILES: CCCOc1ccc(cc1C=O)F
• InChI: InChI=1S/C10H11FO2/c1-2-5-13-10-4-3-9(11)6-8(10)7-12/h3-4,6-7H,2,5H2,1H3
• InChIKey: GOTIUHXSHBWTLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-propoxybenzaldehyde
• IUPAC Traditional name: 5-fluoro-2-propoxybenzaldehyde
• Synonyms: 5-Fluoro-2-propoxybenzaldehyde

Database IDs

• MDL Number: MFCD06247718
• PubChem SID: 162054881
• PubChem CID: 53410254

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5501091
• LogD (pH = 7.4): 2.5501091
• Log P: 2.5501091
• Molar Refractivity: 48.5942 cm^3
• Polarizability: 18.110542 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false