2-(difluoromethoxy)-3-methoxy-4-nitrobenzaldehyde

• ChemBase ID: 264130
• Molecular Formular: C9H7F2NO5
• Molecular Mass: 247.1523864
• Monoisotopic Mass: 247.02922877
• SMILES: c1([N+](=O)[O-])c(c(c(cc1)C=O)OC(F)F)OC
• Canonical SMILES: O=Cc1ccc(c(c1OC(F)F)OC)[N+](=O)[O-]
• InChI: InChI=1S/C9H7F2NO5/c1-16-8-6(12(14)15)3-2-5(4-13)7(8)17-9(10)11/h2-4,9H,1H3
• InChIKey: GNZLMFMAYDNZQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(difluoromethoxy)-3-methoxy-4-nitrobenzaldehyde
• IUPAC Traditional name: 2-(difluoromethoxy)-3-methoxy-4-nitrobenzaldehyde
• Synonyms: 2-(difluoromethoxy)-3-methoxy-4-nitrobenzaldehyde

Database IDs

• MDL Number: MFCD13196255
• PubChem SID: 164320040
• PubChem CID: 45792495

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: 19.032442 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 1.469

Product Information

• Purity: 95%