4-(difluoromethoxy)-3-ethoxybenzaldehyde

• ChemBase ID: 31018
• Molecular Formular: C10H10F2O3
• Molecular Mass: 216.1814064
• Monoisotopic Mass: 216.05980062
• SMILES: c1(OC(F)F)c(cc(C=O)cc1)OCC
• Canonical SMILES: CCOc1cc(C=O)ccc1OC(F)F
• InChI: InChI=1S/C10H10F2O3/c1-2-14-9-5-7(6-13)3-4-8(9)15-10(11)12/h3-6,10H,2H2,1H3
• InChIKey: GYRYHZYEFPCQIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(difluoromethoxy)-3-ethoxybenzaldehyde
• IUPAC Traditional name: 4-(difluoromethoxy)-3-ethoxybenzaldehyde
• Synonyms: 4-(difluoromethoxy)-3-ethoxybenzaldehyde; 4-Difluoromethoxy-3-ethoxy-benzaldehyde

Database IDs

• MDL Number: MFCD03412216
• PubChem SID: 160994325
• PubChem CID: 693285

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: 18.700548 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30 - 32°C
• Hydrophobicity(logP): 2.425

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%