2-(difluoromethoxy)-3-ethoxybenzaldehyde

• ChemBase ID: 238240
• Molecular Formular: C10H10F2O3
• Molecular Mass: 216.1814064
• Monoisotopic Mass: 216.05980062
• SMILES: c1(OC(F)F)c(C=O)cccc1OCC
• Canonical SMILES: CCOc1cccc(c1OC(F)F)C=O
• InChI: InChI=1S/C10H10F2O3/c1-2-14-8-5-3-4-7(6-13)9(8)15-10(11)12/h3-6,10H,2H2,1H3
• InChIKey: BJGGCFDPFCYQAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(difluoromethoxy)-3-ethoxybenzaldehyde
• IUPAC Traditional name: 2-(difluoromethoxy)-3-ethoxybenzaldehyde
• Synonyms: 2-(difluoromethoxy)-3-ethoxybenzaldehyde

Database IDs

• MDL Number: MFCD06655133
• PubChem SID: 164294150
• PubChem CID: 3863000

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.653972
• LogD (pH = 7.4): 2.653972
• Log P: 2.653972
• Molar Refractivity: 50.3259 cm^3
• Polarizability: 18.702883 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41 - 43°C
• Hydrophobicity(logP): 2.425

Product Information

• Purity: 95%