3-bromo-4-(difluoromethoxy)-5-ethoxybenzaldehyde

• ChemBase ID: 261220
• Molecular Formular: C10H9BrF2O3
• Molecular Mass: 295.0774664
• Monoisotopic Mass: 293.97031259
• SMILES: c1(c(cc(cc1OCC)C=O)Br)OC(F)F
• Canonical SMILES: CCOc1cc(C=O)cc(c1OC(F)F)Br
• InChI: InChI=1S/C10H9BrF2O3/c1-2-15-8-4-6(5-14)3-7(11)9(8)16-10(12)13/h3-5,10H,2H2,1H3
• InChIKey: HAGRESFVZPNRMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-(difluoromethoxy)-5-ethoxybenzaldehyde
• IUPAC Traditional name: 3-bromo-4-(difluoromethoxy)-5-ethoxybenzaldehyde
• Synonyms: 3-bromo-4-(difluoromethoxy)-5-ethoxybenzaldehyde

Database IDs

• MDL Number: MFCD12144228
• PubChem SID: 164317130
• PubChem CID: 43405382

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4227245
• LogD (pH = 7.4): 3.4227245
• Log P: 3.4227245
• Molar Refractivity: 57.9487 cm^3
• Polarizability: 21.796774 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 3.074

Product Information

• Purity: 95%