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

• ChemBase ID: 263926
• Molecular Formular: C9H7F2NO5
• Molecular Mass: 247.1523864
• Monoisotopic Mass: 247.02922877
• SMILES: c1([N+](=O)[O-])c(c(OC(F)F)ccc1C=O)OC
• Canonical SMILES: COc1c(ccc(c1[N+](=O)[O-])C=O)OC(F)F
• InChI: InChI=1S/C9H7F2NO5/c1-16-8-6(17-9(10)11)3-2-5(4-13)7(8)12(14)15/h2-4,9H,1H3
• InChIKey: JTLBNEDECXLTEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196205
• PubChem SID: 164319836
• PubChem CID: 45792449

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: 19.033089 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 1.749

Product Information

• Purity: 95%