4-(difluoromethoxy)-5-methoxy-2-nitrobenzaldehyde

• ChemBase ID: 252429
• Molecular Formular: C9H7F2NO5
• Molecular Mass: 247.1523864
• Monoisotopic Mass: 247.02922877
• SMILES: [N+](=O)(c1cc(c(cc1C=O)OC)OC(F)F)[O-]
• Canonical SMILES: COc1cc(C=O)c(cc1OC(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C9H7F2NO5/c1-16-7-2-5(4-13)6(12(14)15)3-8(7)17-9(10)11/h2-4,9H,1H3
• InChIKey: CXZBLGOUIGALNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444318
• PubChem SID: 164308339
• PubChem CID: 16227215

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.237148
• LogD (pH = 7.4): 2.237148
• Log P: 2.237148
• Molar Refractivity: 52.902 cm^3
• Polarizability: 19.030106 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.029

Product Information

• Purity: 95%