4-(difluoromethoxy)-3,5-dimethoxybenzaldehyde

• ChemBase ID: 237198
• Molecular Formular: C10H10F2O4
• Molecular Mass: 232.1808064
• Monoisotopic Mass: 232.05471524
• SMILES: c1(c(cc(cc1OC)C=O)OC)OC(F)F
• Canonical SMILES: COc1cc(C=O)cc(c1OC(F)F)OC
• InChI: InChI=1S/C10H10F2O4/c1-14-7-3-6(5-13)4-8(15-2)9(7)16-10(11)12/h3-5,10H,1-2H3
• InChIKey: CDASCEKDGKTDOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(difluoromethoxy)-3,5-dimethoxybenzaldehyde
• IUPAC Traditional name: 4-(difluoromethoxy)-3,5-dimethoxybenzaldehyde
• Synonyms: 4-(difluoromethoxy)-3,5-dimethoxybenzaldehyde

Database IDs

• MDL Number: MFCD02656321
• PubChem SID: 164293108
• PubChem CID: 710598

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.1394925
• LogD (pH = 7.4): 2.1394925
• Log P: 2.1394925
• Molar Refractivity: 52.0405 cm^3
• Polarizability: 19.464832 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 1.496

Product Information

• Purity: 95%