2-(difluoromethoxy)-5-methoxybenzaldehyde

• ChemBase ID: 274114
• Molecular Formular: C9H8F2O3
• Molecular Mass: 202.1548264
• Monoisotopic Mass: 202.04415056
• SMILES: c1(c(OC(F)F)ccc(c1)OC)C=O
• Canonical SMILES: O=Cc1cc(OC)ccc1OC(F)F
• InChI: InChI=1S/C9H8F2O3/c1-13-7-2-3-8(14-9(10)11)6(4-7)5-12/h2-5,9H,1H3
• InChIKey: WBUIAXUBXNTOGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(difluoromethoxy)-5-methoxybenzaldehyde
• IUPAC Traditional name: 2-(difluoromethoxy)-5-methoxybenzaldehyde
• Synonyms: 2-(difluoromethoxy)-5-methoxybenzaldehyde

Database IDs

• MDL Number: MFCD11618394
• PubChem SID: 164330024
• PubChem CID: 43212917

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.297164
• LogD (pH = 7.4): 2.297164
• Log P: 2.297164
• Molar Refractivity: 45.5773 cm^3
• Polarizability: 16.89829 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.246

Product Information

• Purity: 95%