4-(2,2-difluoroethoxy)-5-methoxy-2-nitrobenzaldehyde

• ChemBase ID: 274679
• Molecular Formular: C10H9F2NO5
• Molecular Mass: 261.1789664
• Monoisotopic Mass: 261.04487883
• SMILES: [N+](=O)(c1cc(c(cc1C=O)OC)OCC(F)F)[O-]
• Canonical SMILES: COc1cc(C=O)c(cc1OCC(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C10H9F2NO5/c1-17-8-2-6(4-14)7(13(15)16)3-9(8)18-5-10(11)12/h2-4,10H,5H2,1H3
• InChIKey: UIEAEOUVLZHTAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,2-difluoroethoxy)-5-methoxy-2-nitrobenzaldehyde
• IUPAC Traditional name: 4-(2,2-difluoroethoxy)-5-methoxy-2-nitrobenzaldehyde
• Synonyms: 4-(2,2-difluoroethoxy)-5-methoxy-2-nitrobenzaldehyde

Database IDs

• MDL Number: MFCD12876666
• PubChem SID: 164330589
• PubChem CID: 54939667

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7767255
• LogD (pH = 7.4): 1.7767255
• Log P: 1.7767255
• Molar Refractivity: 57.4535 cm^3
• Polarizability: 20.81125 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 2.158

Product Information

• Purity: 95%