3,4-difluoro-5-methoxybenzaldehyde

• ChemBase ID: 812288
• Molecular Formular: C8H6F2O2
• Molecular Mass: 172.1288464
• Monoisotopic Mass: 172.03358587
• SMILES: c1(cc(c(c(c1)OC)F)F)C=O
• Canonical SMILES: COc1cc(C=O)cc(c1F)F
• InChI: InChI=1S/C8H6F2O2/c1-12-7-3-5(4-11)2-6(9)8(7)10/h2-4H,1H3
• InChIKey: FUBGAZPSMRFXLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-difluoro-5-methoxybenzaldehyde
• IUPAC Traditional name: 3,4-difluoro-5-methoxybenzaldehyde
• Synonyms: 3,4-DIFLUORO-5-METHOXYBENZALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8134807
• LogD (pH = 7.4): 1.8134807
• Log P: 1.8134807
• Molar Refractivity: 39.538 cm^3
• Polarizability: 14.269994 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%